Molecule card · MolClass #21598

3181

3181: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21598
InChIKey: BNTOZARIFVQNCD-LADGPHEKSA-N
Canonical SMILES: CS(=O)(=O)NC(C(=O)N2CCCC2(C(=O)NCc1cc(cs1)C(=N)NN))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C27H32N6O4S2/c1-39(36,37)32-24(23(18-9-4-2-5-10-18)19-11-6-3-7-12-19)27(35)33-14-8-13-22(33)26(34)30-16-21-15-20(17-38-21)25(28)31-29/h2-7,9-12,15,17,22-24,32H,8,13-14,16,29H2,1H3,(H2,28,31)(H,30,34)/t22-,24+/m0/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

14#18618
27#18713
1056#19545
1066#19555
1126#19615
2097#20565
2104#20571
2111#20578
2638#21068
2646#21076
3257#21670
4368#22717
4594#22934

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.845; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3181