Molecule card · MolClass #32752
47203589
47203589: 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
- 47203589Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32752
- InChIKey
- ZTYVSKFMQUUTQZ-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(=O)N3c1ccccc1N(C)C3(=N2)
- Standard InChI
- InChI=1S/C12H11N3O/c1-8-7-11(16)15-10-6-4-3-5-9(10)14(2)12(15)13-8/h3-7H,1-2H3
- Stored Murcko scaffold
- N=1C=C[CH]N2C1Nc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.653
- 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 · 47203589