Molecule card · MolClass #31253
26662891
26662891: 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
- 26662891Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31253
- InChIKey
- FPLQLGSWZHRSPC-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC=3OC(N)=C(C#N)C(c1ccc(o1)[N+](=O)[O-])C=3(C(=O)O2)
- Standard InChI
- InChI=1S/C14H9N3O6/c1-6-4-9-12(14(18)21-6)11(7(5-15)13(16)23-9)8-2-3-10(22-8)17(19)20/h2-4,11H,16H2,1H3
- Stored Murcko scaffold
- O1C=CC=2OC=CC(c3occc3)C2[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.238 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.573
- 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 · 26662891