Molecule card · MolClass #34164
57263013
57263013: 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
- 57263013Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34164
- InChIKey
- UIDNUNFRXKTTBZ-QPJJXVBHSA-N
- Canonical SMILES
- O=C(COC(=O)C=Cc1cccc(c1)C(F)(F)F)Nc2ccc(cn2)Cl
- Standard InChI
- InChI=1S/C17H12ClF3N2O3/c18-13-5-6-14(22-9-13)23-15(24)10-26-16(25)7-4-11-2-1-3-12(8-11)17(19,20)21/h1-9H,10H2,(H,22,23,24)/b7-4+
- Stored Murcko scaffold
- n1ccccc1N[CH]CO[CH]C=Cc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.738 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.991
- 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 · 57263013