Molecule card · MolClass #8462

133331-34-7

133331-34-7: 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: 8462
InChIKey: WGFRITFARSOQJG-VTEPWWLWSA-N
Canonical SMILES: CC(C)CCCC(C)C1CCC2C3CC5(C4CC(CCC4(C)(C3(CCC12(C))))Br)(S(=O)(=O)CCS5(=O)(=O))
Standard InChI: InChI=1S/C29H49BrO4S2/c1-19(2)7-6-8-20(3)23-9-10-24-22-18-29(35(31,32)15-16-36(29,33)34)26-17-21(30)11-13-28(26,5)25(22)12-14-27(23,24)4/h19-26H,6-18H2,1-5H3/t20-,21+,22+,23+,24-,25-,26-,27-,28-/m1/s1
Stored Murcko scaffold: S1CCSC12CC3C4CCCC4CCC3C5CCCCC52

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.

No other molecules currently have this stored scaffold.

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: 85.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 605.734 g/mol; CDK 2.12 · 2026-08-19
XLogP: 11.008; 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.

Ames Categorization
Dataset #6 · 133331-34-7