Molecule card · MolClass #21524

3106

3106: 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: 21524
InChIKey: KZUJOORMPKAYNX-RPBOFIJWSA-N
Canonical SMILES: NCc3ccc(cc3(CNC(=O)C(CO)NC(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2))Cl
Standard InChI: InChI=1S/C27H32ClN5O6S/c28-22-10-9-20(15-29)21(14-22)16-30-26(35)25(17-34)31-27(36)24(12-11-23-8-4-5-13-33(23)37)32-40(38,39)18-19-6-2-1-3-7-19/h1-10,13-14,24-25,32,34H,11-12,15-18,29H2,(H,30,35)(H,31,36)/t24-,25+/m1/s1
Stored Murcko scaffold: S(NC([CH]NC[CH]NCc1ccccc1)CCc2cccc[nH+]2)Cc3ccccc3

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.

1909#20380
1913#20384
1922#20393
1925#20396
3107#21525
3133#21551
3402#21804
4055#22415
4058#22418

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.093 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.786; 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 · 3106