Molecule card · MolClass #34297
49720573
49720573: 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
- 49720573Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34297
- InChIKey
- PEVNFLNGRYQRLA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC3CCCc2c3(cnn2(c1cc(F)cc(F)c1)))c4ccccn4
- Standard InChI
- InChI=1S/C19H16F2N4O/c20-12-8-13(21)10-14(9-12)25-18-6-3-5-16(15(18)11-23-25)24-19(26)17-4-1-2-7-22-17/h1-2,4,7-11,16H,3,5-6H2,(H,24,26)
- Stored Murcko scaffold
- n1ccccc1[CH]NC2c3cnn(-c4ccccc4)c3CCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.343
- 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 · 49720573