Molecule card · MolClass #1898
Betulin
Betulin: 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
- BetulinFlucanozole Synergizer · compound_name
- MolClass ID
- 1898
- InChIKey
- FVWJYYTZTCVBKE-ROUWMTJPSA-N
- Canonical SMILES
- CC(=C)C4CCC5(CO)(CCC2(C)(C(CCC1C3(C)(CCC(O)C(C)(C)C3(CCC12(C))))C45))
- Standard InChI
- InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
- Stored Murcko scaffold
- C1CCC2C(C1)CCC3C2CCC4C5CCCC5CCC43
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.
- Betulinic acid#1469
- CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12#155082
- CC(=C)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12)C(O)=O#155447
- C=C(C)C1CCC2(C(=O)O)CCC3C(CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)C12#155954
- CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3C(O)CC21C#156474
- CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12#156524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.718 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.714
- 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.
Flucanozole Synergizer
Dataset #3 · Betulin