Molecule card · MolClass #24318

HMDB01421

HMDB01421: 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: HMDB01421Metabolite Likeness · compound_name
MolClass ID: 24318
InChIKey: PGGIMLIQOHYFIS-DHVLVQQASA-N
Canonical SMILES: CC(C)=CCCC(C)C1CCC2(C=O)(C=3CCC4C(C)(C)C(O)CCC4(C)(C=3(CCC12(C))))
Standard InChI: InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25?,26+,28-,29-,30-/m1/s1
Stored Murcko scaffold: C12=C(CCC3CCCCC13)C4CCCC4CC2

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.

3054266#16826
3198541#17793
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3#155535
CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3#155610
CC(C)CCCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C=3CCC12C#156307

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.702 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.947; 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 · HMDB01421