Molecule card · MolClass #29052
85146045
85146045: 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
- 85146045Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29052
- InChIKey
- QLLOUAUHHICTIN-YXUGBTPSSA-N
- Canonical SMILES
- CC(C)=CC1CC(C)C2CCC(C)c3c(OC(C)=O)c(OC(C)=O)c(C)c1c23
- Standard InChI
- InChI=1S/C24H32O4/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(27-16(6)25)24(20)28-17(7)26/h10,13-14,18-19H,8-9,11H2,1-7H3/t13-,14-,18+,19+/m0/s1
- Stored Murcko scaffold
- c1cc2c3c(c1)CCCC3CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.281
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 85146045