Molecule card · MolClass #5240

125-31-5

125-31-5: 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: 5240
InChIKey: MGUKYHHAGPFJMC-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(c(C)cc1(O))C3(OS(=O)(=O)c2ccccc23)(c4cc(C)c(O)cc4(C))
Standard InChI: InChI=1S/C23H22O5S/c1-13-11-20(24)15(3)9-18(13)23(19-10-16(4)21(25)12-14(19)2)17-7-5-6-8-22(17)29(26,27)28-23/h5-12,24-25H,1-4H3
Stored Murcko scaffold: O1Sc2ccccc2C1(c3ccccc3)c4ccccc4

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.

115-39-9#3479
4430-25-5#4380

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.328; 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 · 125-31-5