Molecule card · MolClass #24301

HMDB10318

HMDB10318: 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: HMDB10318Metabolite Likeness · compound_name
MolClass ID: 24301
InChIKey: ZFFFJLDTCLJDHL-JQYCEVDMSA-N
Canonical SMILES: CC(O)C2CCC3C4CCC1CC(CCC1(C)C4(CCC23(C)))OC5OC(C(O)=O)C(O)C(O)C5(O)
Standard InChI: InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2CCC3C(CCC4C5CCCC5CCC34)C2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.455; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · HMDB10318