Molecule card · MolClass #21503

3085

3085: 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: 21503
InChIKey: YSRABQDJFOSUMJ-RTWAWAEBSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)C2CCCN2(C(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)CC(=O)O)))Cl
Standard InChI: InChI=1S/C24H30ClN5O7S/c25-18-7-6-16(13-26)17(12-18)14-27-23(33)21-5-3-10-29(21)24(34)20(28-38(36,37)15-22(31)32)9-8-19-4-1-2-11-30(19)35/h1-2,4,6-7,11-12,20-21,28H,3,5,8-10,13-15,26H2,(H,27,33)(H,31,32)/t20-,21+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCCc3cccc[nH+]3)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.

1914#20385
1915#20386
3346#21752
3942#22308
4706#23039

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.044 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.815; 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 · 3085