Table 2: Experimental dataset employed for 3D-QSAR study along with predicted and actual pIC₅₀ values (against MTB H37Rv ATCC 27294).

Compound ID	QSAR set	Actual pIC50	Predicted pIC50	Docking score (XP)
24	Training	7.42	6.555	-4.084
25	Training	6.208	6.046	-5.846
26a	Test	6.092	5.615	-5.933
26b	Training	5.815	5.675	-4.615
26c	Training	6.119	6.357	-4.583
26d	Training	6.194	6.264	-6.316
26e	Training	5.857	6.455	-6.156
26f	Test	6.745	6.631	-4.68
26g	Training	7.357	6.861	-3.379
26h	Test	7.387	5.598	-7.318
26i	Training	4.046	3.843	-3.849
26j	Training	4.371	5.021	-4.546
26k	Training	5.275	5.349	-7.37
26l	Training	4.325	4.294	-4.305
27a	Test	5.207	5.335	-4.447
27b	Training	5.833	5.844	-6.702
27c	Test	5.879	5.530	-5.006
27d	Training	4.06	3.802	-5.937
27e	Training	4.906	4.759	-4.926
27f	Training	4.976	5.088	-4.768
27g	Training	4.06	3.705	-0.972
28a	Training	4.304	4.283	-3.532
28b	Test	5.001	5.768	-5.16
29a	Training	5.714	5.759	-3.65
29b	Training	6.208	6.576	-5.123
30a	Training	4.02	4.252	-3.37
30b	Training	4.044	4.298	-6.801
30c	Training	4.046	4.232	-2.824
30d	Training	4.362	4.254	-5.465
30e	Test	4.114	4.264	-6.229
30f	Training	4.066	4.212	-3.652
30g	Test	4.337	4.607	-3.741
30h	Test	4.06	4.232	-4.218
30i	Training	4.074	4.100	-3.704
31	Training	6.18	6.080	-5.498
32a	Test	4.022	4.212	-3.193
32b	Training	4.022	3.880	-5.446
33	Test	4.044	4.643	-3.37