Molecule card · MolClass #29838
47198207
47198207: 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
- 47198207Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29838
- InChIKey
- QZGRGWMVJFNRDB-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc[n+](c1)CC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C13H13N2O/c14-12-7-4-8-15(9-12)10-13(16)11-5-2-1-3-6-11/h1-9H,10,14H2/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[n+]2ccccc2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.774
- 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 · 47198207