Molecule card · MolClass #32214
17433455
17433455: 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
- 17433455Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32214
- InChIKey
- OIUDYFKPVUVMDF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CC1)c3c(c2ccc(cc2s3)[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C12H9ClN2O3S/c13-10-8-4-3-7(15(17)18)5-9(8)19-11(10)12(16)14-6-1-2-6/h3-6H,1-2H2,(H,14,16)
- Stored Murcko scaffold
- s1c([CH]NC2CC2)cc3ccccc13
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.731 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.839
- 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 · 17433455