Molecule card · MolClass #27360
3711296
3711296: 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
- 3711296Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27360
- InChIKey
- REUSOIJOEHFAIA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2nc(nc(O)n2(n1))C(F)(F)F
- Standard InChI
- InChI=1S/C7H5F3N4O/c1-3-2-4-11-5(7(8,9)10)12-6(15)14(4)13-3/h2H,1H3,(H,11,12,15)
- Stored Murcko scaffold
- n1cnc2ccnn2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.136 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.226
- 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 · 3711296