Molecule card · MolClass #22043

3651

3651: 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: 22043
InChIKey: DYRUHHUDOIGYEC-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NS(=O)(=O)c1cccc(c1(C))Cl)c(O)c3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C23H25ClN4O4S/c1-13-7-9-19(28-33(31,32)20-6-4-5-18(24)14(20)2)23(30)17(13)11-22(29)26-12-16-8-10-21(25)27-15(16)3/h4-10,28,30H,11-12H2,1-3H3,(H2,25,27)(H,26,29)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)NSc3ccccc3

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.

3671#22062
3675#22066

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.989 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.924; 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 · 3651