Molecule card · MolClass #3921

81593-11-5

81593-11-5: 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: 3921
InChIKey: OBWFTEYMWYDFEK-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)N3C2c4ccccc4(c1ccccc1C23)
Standard InChI: InChI=1S/C15H13NO2S/c1-19(17,18)16-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)15(14)16/h2-9,14-15H,1H3
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C4NC24

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.991; 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.

Toxicity Benchmark
Dataset #5 · 81593-11-5