Molecule card · MolClass #6129

100924-64-9

100924-64-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6129
InChIKey: SRLZFYPFZJWWAE-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)OCc3cc1ccccc1c4ccc2ccccc2c34
Standard InChI: InChI=1S/C19H14O4S/c20-24(21,22)23-12-15-11-14-6-2-3-7-16(14)18-10-9-13-5-1-4-8-17(13)19(15)18/h1-11H,12H2,(H,20,21,22)
Stored Murcko scaffold: c1ccc2c(c1)ccc3c4ccccc4ccc23

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.712; 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 · 100924-64-9
Ames Categorization
Dataset #6 · 100924-64-9