Molecule card · MolClass #32977
26657672
26657672: 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
- 26657672Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32977
- InChIKey
- SKFRWVPLOUZKLH-OUKQBFOZSA-N
- Canonical SMILES
- O=C(Nc1ccc(F)cc1)C(=C2CCCCCN2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H16FN3O3/c15-10-5-7-11(8-6-10)17-14(19)13(18(20)21)12-4-2-1-3-9-16-12/h5-8,16H,1-4,9H2,(H,17,19)/b13-12+
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C=C2NCCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.736
- 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 · 26657672