Molecule card · MolClass #8927

512-04-9

512-04-9: 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: 8927
InChIKey: WQLVFSAGQJTQCK-WQTXETNISA-N
Canonical SMILES: CC1CCC4(OC1)(OC5CC3C6CC=C2CC(O)CCC2(C)C6(CCC3(C)C5(C4(C))))
Standard InChI: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Stored Murcko scaffold: O1CCCCC12OC3CC4C5CC=C6CCCCC6C5CCC4C3C2

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.

512-04-9#4889

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.041; 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 · 512-04-9