Molecule card · MolClass #3116

57333-96-7

57333-96-7: 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: 3116
InChIKey: BJYLYJCXYAMOFT-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(O)CCC(C)C1CCC2C(CCCC12(C))=CC=C3CC(O)CC(O)C3(=C)
Standard InChI: InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3
Stored Murcko scaffold: C(C=C1CCCC2CCCC12)=C3[CH]CCCC3

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.

Cholecalciferol#1530
Calciferol#1697
67-97-0#4910
57333-96-7#8472
100#11797
HMDB06228#24316
103248073#25350
103207422#25378
CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C#155304

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.414; 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 · 57333-96-7