Molecule card · MolClass #26890
22412659
22412659: 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
- 22412659Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26890
- InChIKey
- UOHHLVIQFQTRMZ-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=CN(OCc1ccccc1)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C12H9N3O3/c13-6-10-7-15(12(17)14-11(10)16)18-8-9-4-2-1-3-5-9/h1-5,7H,8H2,(H,14,16,17)
- Stored Murcko scaffold
- O(N1C=C[CH]N[CH]1)Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.527
- 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 · 22412659