Molecule card · MolClass #26306
4265851
4265851: 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
- 4265851Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26306
- InChIKey
- VDQLEBLHPLOENV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(on1)C(=O)N2CCC(n3nccc23)C(F)(F)F
- Standard InChI
- InChI=1S/C12H11F3N4O2/c1-7-6-8(21-17-7)11(20)18-5-3-9(12(13,14)15)19-10(18)2-4-16-19/h2,4,6,9H,3,5H2,1H3
- Stored Murcko scaffold
- n1oc(cc1)[CH]N2c3ccnn3CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.062
- 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 · 4265851