Molecule card · MolClass #24308
HMDB03822
HMDB03822: 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
- HMDB03822Metabolite Likeness · compound_name
- MolClass ID
- 24308
- InChIKey
- XUGISPSHIFXEHZ-JUTJDYIZSA-N
- Canonical SMILES
- CC(C)CCCC(C)C2CCC3C4CC=C1CC(CCC1(C)C4(CCC23(C)))OC(C)=O
- Standard InChI
- InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1
- Stored Murcko scaffold
- C1=C2CCCCC2C3CCC4CCCC4C3C1
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 00530#894
- Beta-sistosterol#1439
- Pregnenolone#1730
- 2846-29-9#2657
- 83-46-5#3353
- 27321-96-6#3752
- 570-74-1#5627
- 604-35-3#7125
- 2846-29-9#8619
- 23682212#9386
- 811#11875
- 1954662#16785
- 103507229#25251
- 85305092#25968
- 85302077#26522
- 85302066#26939
- 49646933#28798
- CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C#152054
- [Na+].[O-]S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1#153832
- CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C#155416
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 11.258
- 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 · HMDB03822