Molecule card · MolClass #4179

135626-95-8

135626-95-8: 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: 4179
InChIKey: UFZJBHPHCFBUAP-UHFFFAOYSA-N
Canonical SMILES: C=CC4(C)(CC(O)C3(C)(C(CCC2C1(C)(CCCC23(OC1(=O))))C4))
Standard InChI: InChI=1S/C20H30O3/c1-5-17(2)11-13-7-8-14-18(3)9-6-10-20(14,23-16(18)22)19(13,4)15(21)12-17/h5,13-15,21H,1,6-12H2,2-4H3
Stored Murcko scaffold: O1[CH]C2CCCC13C2CCC4CCCCC43

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.157; 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 · 135626-95-8