Molecule card · MolClass #8394

135768-83-1

135768-83-1: 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: 8394
InChIKey: PAMNOUDFJQSYMD-ISNWTIPXSA-N
Canonical SMILES: CC34(CCC1c5ccc(O)cc5(CCC1C24(CCC3(O)(C(O)C2))))
Standard InChI: InChI=1S/C20H26O3/c1-18-7-6-15-14-4-3-13(21)10-12(14)2-5-16(15)19(18)8-9-20(18,23)17(22)11-19/h3-4,10,15-17,21-23H,2,5-9,11H2,1H3/t15?,16?,17-,18+,19-,20?/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4C5CCC34CC5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.103; 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 · 135768-83-1