Molecule card · MolClass #28059
49674031
49674031: 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
- 49674031Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28059
- InChIKey
- KJVCNCNVFPNTPB-LZYBPNLTSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=NN(C(C)=O)c2nc(CCl)cs2
- Standard InChI
- InChI=1S/C14H14ClN3OS/c1-10-3-5-12(6-4-10)8-16-18(11(2)19)14-17-13(7-15)9-20-14/h3-6,8-9H,7H2,1-2H3/b16-8+
- Stored Murcko scaffold
- N([N]c1nccs1)=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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.8 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.533
- 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 · 49674031