Molecule card · MolClass #21893

3494

3494: 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: 21893
InChIKey: IDRHKJAGRANANS-HXUWFJFHSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCNCC3
Standard InChI: InChI=1S/C23H31N7O4S/c24-8-7-21(31)28-18-5-2-6-19(15-18)35(33,34)29-20(23(32)30-11-9-27-10-12-30)14-16-3-1-4-17(13-16)22(25)26/h1-6,13,15,20,27,29H,7-12,14,24H2,(H3,25,26)(H,28,31)/t20-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccccc3

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.

926#19417
2532#20969
3245#21659
4215#22567
4280#22632
4281#22633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.522; 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 · 3494