Molecule card · MolClass #27455
24820344
24820344: 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
- 24820344Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27455
- InChIKey
- MNZCEZOYFDJLDX-VXLYETTFSA-N
- Canonical SMILES
- CC(Oc1cccc(F)c1)c3ccnc2nc(N=CN(C)C)nn23
- Standard InChI
- InChI=1S/C16H17FN6O/c1-11(24-13-6-4-5-12(17)9-13)14-7-8-18-16-20-15(21-23(14)16)19-10-22(2)3/h4-11H,1-3H3/b19-10+
- Stored Murcko scaffold
- n1cnn2c1nccc2COc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.501
- 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 · 24820344