Molecule card · MolClass #30915
14741789
14741789: 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
- 14741789Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30915
- InChIKey
- WSMRMIJSZNSBQQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)NC2(C(=O)NC(C)=C2(C#N))C(F)(F)F
- Standard InChI
- InChI=1S/C13H11F3N4O/c1-7-3-4-18-10(5-7)20-12(13(14,15)16)9(6-17)8(2)19-11(12)21/h3-5H,1-2H3,(H,18,20)(H,19,21)
- Stored Murcko scaffold
- n1ccccc1NC2C=CN[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.375
- 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 · 14741789