Molecule card · MolClass #34156
57265946
57265946: 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
- 57265946Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34156
- InChIKey
- FKJMRDULOOJQHS-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)OCC(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F
- Standard InChI
- InChI=1S/C19H17F3N4O2/c20-19(21,22)15-3-6-17(24-12-15)25-7-9-26(10-8-25)18(27)13-28-16-4-1-14(11-23)2-5-16/h1-6,12H,7-10,13H2
- Stored Murcko scaffold
- n1ccccc1N2CCN([CH]COc3ccccc3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.306
- 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 · 57265946