Molecule card · MolClass #26810
46501165
46501165: 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
- 46501165Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26810
- InChIKey
- RFAWBUBXPJDIMV-UHFFFAOYSA-N
- Canonical SMILES
- C=CC1CN(C(=O)OCC(Cl)(Cl)Cl)C3CC4c5ccc(cc5(NC4(C2CC1C3(CO2))))OC
- Standard InChI
- InChI=1S/C23H27Cl3N2O4/c1-3-12-9-28(22(29)32-11-23(24,25)26)19-7-16-14-5-4-13(30-2)6-18(14)27-21(16)20-8-15(12)17(19)10-31-20/h3-6,12,15-17,19-21,27H,1,7-11H2,2H3
- Stored Murcko scaffold
- [N]1CCC2CC3OCC2C1CC4c5ccccc5NC34
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 501.831 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.273
- 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 · 46501165