Molecule card · MolClass #19240

730

730: 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: 19240
InChIKey: VADHIQCYDRQPNN-JOTUXTEUSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2cccc(c2)Cl))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2Cc3ccccc3)CCCc4ccccc4)CC5CNCCC5

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.

692#19202
693#19203
705#19215
731#19241
737#19247
740#19250
2090#20558
2416#20864
3147#21565
3169#21587
3173#21590
3353#21758
4287#22639
4625#22962
4626#22963
4716#23049

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 678.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.674; 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 · 730