Molecule card · MolClass #24208

HMDB08757

HMDB08757: 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: HMDB08757Metabolite Likeness · compound_name
MolClass ID: 24208
InChIKey: KAHAVUOANNJTSI-QSCHNALKSA-N
Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C)(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
Standard InChI: InChI=1S/C48H96NO8P/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-46(50)54-44-48(3,45-56-58(52,53)55-43-42-49(4,5)6)57-47(51)41-39-37-35-33-30-20-18-16-14-12-10-8-2/h7-45H2,1-6H3/t48-/m1/s1
Stored Murcko scaffold: Not recorded

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 47; CDK 2.12 · 2026-08-19
Topological polar surface area: 121 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 846.253 g/mol; CDK 2.12 · 2026-08-19
XLogP: 18.252; 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 · HMDB08757