Molecule card · MolClass #4072

179073-71-3

179073-71-3: 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: 4072
InChIKey: GCTODDXZZNSHQO-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc3cc1c5ccccc5(ccc1c4C(Cc2c34)OS(=O)(=O)O)
Standard InChI: InChI=1S/C21H16O4S/c1-12-6-7-14-10-18-15-5-3-2-4-13(15)8-9-16(18)21-19(25-26(22,23)24)11-17(12)20(14)21/h2-10,19H,11H2,1H3,(H,22,23,24)
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2cc4cccc5c4c3CC5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.098; 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 · 179073-71-3