Molecule card · MolClass #24310
HMDB10353
HMDB10353: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- HMDB10353Metabolite Likeness · compound_name
- MolClass ID
- 24310
- InChIKey
- ADQUXZRKOKKULD-CZOXBATISA-N
- Canonical SMILES
- CC24(CCC1C5CCC(=O)C=C5(CCC1C4(C(CC2(=O))OC3OC(C(O)=O)C(O)C(O)C3(O))))
- Standard InChI
- InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)17(24)15(9-16(24)26)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8,12-15,17-21,23,27-29H,2-7,9H2,1H3,(H,30,31)/t12-,13+,14+,15-,17+,18-,19-,20+,21-,23+,24+/m0/s1
- Stored Murcko scaffold
- O1CCCCC1OC2C[CH]C3CCC4C5C(=C[CH]CC5)CCC4C23
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.424
- 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 · HMDB10353