Molecule card · MolClass #20575

2108

2108: 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: 20575
InChIKey: OWVLGIHMRGXJOF-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3oc2c1ccccc1sc2c3(OC(=O)N(C)C)
Standard InChI: InChI=1S/C15H13NO5S/c1-16(2)15(18)21-11-12(14(17)19-3)20-10-8-6-4-5-7-9(8)22-13(10)11/h4-7H,1-3H3
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
4131#22489
4295#22646

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.631; 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 · 2108