Molecule card · MolClass #20565

2097

2097: 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: 20565
InChIKey: JFZYCDPARKZQMZ-WIOPSUGQSA-N
Canonical SMILES: CC(=O)NC(C(=O)N2CCCC2(C(=O)NCc1ccc(C(=N)NN)s1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C28H32N6O3S/c1-18(35)32-25(24(19-9-4-2-5-10-19)20-11-6-3-7-12-20)28(37)34-16-8-13-22(34)27(36)31-17-21-14-15-23(38-21)26(29)33-30/h2-7,9-12,14-15,22,24-25H,8,13,16-17,30H2,1H3,(H2,29,33)(H,31,36)(H,32,35)/t22-,25+/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
2104#20571
2111#20578
2638#21068
2646#21076
3181#21598
3257#21670
4368#22717
4594#22934

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 168.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.844; 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 · 2097