Molecule card · MolClass #21670

3257

3257: 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: 21670
InChIKey: BIHPYGVYKSQDLA-SQJMNOBHSA-N
Canonical SMILES: NC(=N)c4ccc(CNC(=O)C3CCCN3(C(=O)C(NCC(=O)O)C(c1ccccc1)c2ccccc2))s4
Standard InChI: InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)/t21-,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
2097#20565
2104#20571
2111#20578
2638#21068
2646#21076
3181#21598
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: 176.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.397; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3257