Molecule card · MolClass #31998
24820695
24820695: 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
- 24820695Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31998
- InChIKey
- KDRIIIKIBMSCMM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccn2ncnc12)c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C14H9F3N4O/c15-14(16,17)10-4-1-3-9(7-10)13(22)20-11-5-2-6-21-12(11)18-8-19-21/h1-8H,(H,20,22)
- Stored Murcko scaffold
- n1cnn2cccc(N[CH]c3ccccc3)c12
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.
- 17410367#37540
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.619
- 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 · 24820695