Molecule card · MolClass #34694
24791901
24791901: 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
- 24791901Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34694
- InChIKey
- IPONPOKSOBJFDC-VQHVLOKHSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(o1)[N+](=O)[O-])C(=O)Nc2ccc(F)cc2
- Standard InChI
- InChI=1S/C14H8FN3O4/c15-10-1-3-11(4-2-10)17-14(19)9(8-16)7-12-5-6-13(22-12)18(20)21/h1-7H,(H,17,19)/b9-7+
- Stored Murcko scaffold
- o1cccc1C=C[CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.831
- 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 · 24791901