Molecule card · MolClass #34263
49732214
49732214: 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
- 49732214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34263
- InChIKey
- PAJBPTNOBWKXDB-TXEJJXNPSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C(=O)c3cc(COc2cccc(c2)C(F)(F)F)on3
- Standard InChI
- InChI=1S/C18H19F3N2O4/c1-11-8-23(9-12(2)26-11)17(24)16-7-15(27-22-16)10-25-14-5-3-4-13(6-14)18(19,20)21/h3-7,11-12H,8-10H2,1-2H3/t11-,12+
- Stored Murcko scaffold
- n1oc(cc1[CH]N2CCOCC2)COc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.289
- 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 · 49732214