Molecule card · MolClass #24172
HMDB05886
HMDB05886: 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
- HMDB05886Metabolite Likeness · compound_name
- MolClass ID
- 24172
- InChIKey
- UOUIARGWRPHDBX-DHMVHTBWSA-N
- Canonical SMILES
- CC23(CCC1C4CCC(O)CC4(CCC1C3(CCC2(=O))))
- Standard InChI
- InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1
- Stored Murcko scaffold
- [CH]1CCC2C1CCC3C4CCCCC4CCC23
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.
- LOPAC 00697#106
- LOPAC 00906#480
- Androsterone#1632
- Epiandrosterone#1638
- Fusidic acid sodium salt#1713
- 3-alpha-Hydroxy-5-beta-androstan-17-one#1844
- 24867471#9372
- 23695850#9385
- 3058740#11971
- 742#18141
- 103511436#25247
- 57264374#32853
- [Na+].[O-]C(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CC(O)C1C3(C)CCC(O)C(C)C3CCC12C)OC(C)=O#153947
- CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1#155556
- CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O#155772
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CCC2=O)C1#155920
- CC12CCC(Cl)CC1CCC1C2CCC2(C)C1CCC2=O#156247
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.694
- 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 · HMDB05886