Molecule card · MolClass #24315
HMDB00545
HMDB00545: 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
- HMDB00545Metabolite Likeness · compound_name
- MolClass ID
- 24315
- InChIKey
- UMSSGKQLTACFOJ-IFXUXMEFSA-N
- Canonical SMILES
- CC34(CCC2C(C(CC1CC(CCC12(C))OS(O)(=O)=O)OS(=O)(=O)O)C4(CCC3(CCCC(O)=O)))
- Standard InChI
- InChI=1S/C23H38O10S2/c1-22-11-9-18-21(17(22)7-6-14(22)4-3-5-20(24)25)19(33-35(29,30)31)13-15-12-16(32-34(26,27)28)8-10-23(15,18)2/h14-19,21H,3-13H2,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/t14-,15-,16+,17-,18-,19+,21-,22+,23-/m0/s1
- Stored Murcko scaffold
- C1CCC2C(C1)CCC3C4CCCC4CCC23
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 00673#7
- LOPAC 00683#94
- LOPAC 01126#824
- LOPAC 01166#929
- Lithocholic acid#1353
- Urosiol#1445
- Chenodiol#1566
- Glycocholic acid#1675
- 83-44-3#3191
- 1253-84-5#4727
- 434-13-9#4992
- 81-25-4#5088
- 83-44-3#8243
- 81-25-4#8961
- 24867469#9379
- 11957655#9437
- 11957443#9495
- 9883500#9523
- 3053987#11924
- 1940135#15484
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 181.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 538.675 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.076
- 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 · HMDB00545