Molecule card · MolClass #28723
57261463
57261463: 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
- 57261463Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28723
- InChIKey
- PQOSQLKOCHLUFV-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1(CCCC1)NC(=O)CN2C=C(C=CC2(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C14H14F3N3O2/c15-14(16,17)10-3-4-12(22)20(7-10)8-11(21)19-13(9-18)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,19,21)
- Stored Murcko scaffold
- C=1C=CN([CH]C1)C[CH]NC2CCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.586
- 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 · 57261463