Molecule card · MolClass #3013

58-19-5

58-19-5: 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: 3013
InChIKey: IKXILDNPCZPPRV-UHFFFAOYSA-N
Canonical SMILES: CC4CC2(C)(C(CCC1C3CCC(O)C3(C)(CCC12))CC4(=O))
Standard InChI: InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3
Stored Murcko scaffold: [CH]1CCC2C(C1)CCC3C4CCCC4CCC23

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.

79243-67-7#6985
58-19-5#9031
49646721#31651
49647652#33481
85149160#34005
26719703#39512
CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C#155835

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.791; 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 · 58-19-5