Molecule card · MolClass #33172
47195324
47195324: 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
- 47195324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33172
- InChIKey
- JMWCVGYXUWMQNN-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C(NNc1ccccc1(C))=Nc2cccc(c2)Cl
- Standard InChI
- InChI=1S/C16H16ClN3O/c1-11-6-3-4-9-15(11)19-20-16(12(2)21)18-14-8-5-7-13(17)10-14/h3-10,19H,1-2H3,(H,18,20)
- Stored Murcko scaffold
- N(=CNNc1ccccc1)c2ccccc2
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.
- 14728158#51787
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.771 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.609
- 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 · 47195324