Molecule card · MolClass #22639

4287

4287: 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: 22639
InChIKey: VLENRKZVWUVYFG-KCHLEUMXSA-N
Canonical SMILES: NC(=N)N5CCCC(CC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)c4nccs4)C5
Standard InChI: InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26-,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
730#19240
731#19241
737#19247
740#19250
2090#20558
2416#20864
3147#21565
3169#21587
3173#21590
3353#21758
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: 643.801 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.052; 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 · 4287