Molecule card · MolClass #24316

HMDB06228

HMDB06228: 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

Imported compound names: HMDB06228Metabolite Likeness · compound_name
MolClass ID: 24316
InChIKey: WFZKUWGUJVKMHC-DRLBFNKMSA-N
Canonical SMILES: CC(CCC(O)C(C)(C)O)C1CCC2C(CCCC12(C))=CC=C3CC(O)CC(O)C3(=C)
Standard InChI: InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,25-,27-/m1/s1
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
57333-96-7#3116
67-97-0#4910
57333-96-7#8472
100#11797
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.504; 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.

Metabolite Likeness
Dataset #15 · HMDB06228