Molecule card · MolClass #32719
26662447
26662447: 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
- 26662447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32719
- InChIKey
- GFRASYOQLZAWHL-UHFFFAOYSA-N
- Canonical SMILES
- Nc2nc(Nc1ccccc1(F))nc(c2[N+](=O)[O-])N3CCOCC3
- Standard InChI
- InChI=1S/C14H15FN6O3/c15-9-3-1-2-4-10(9)17-14-18-12(16)11(21(22)23)13(19-14)20-5-7-24-8-6-20/h1-4H,5-8H2,(H3,16,17,18,19)
- Stored Murcko scaffold
- n1ccc(nc1Nc2ccccc2)N3CCOCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.148
- 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 · 26662447