Molecule card · MolClass #22489

4131

4131: 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: 22489
InChIKey: INZRWXAAXHUTNM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3oc2c1ccccc1sc2c3(OC)
Standard InChI: InChI=1S/C13H10O4S/c1-15-10-11(13(14)16-2)17-9-7-5-3-4-6-8(7)18-12(9)10/h3-6H,1-2H3
Stored Murcko scaffold: o1ccc2sc3ccccc3c12

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.

2067#20535
2108#20575
4295#22646

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.979; 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 · 4131