Molecule card · MolClass #26831
49679716
49679716: 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
- 49679716Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26831
- InChIKey
- FJPGUYDMZJXVIZ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cccc(c1)c3nnc2cccc(n23)Cl
- Standard InChI
- InChI=1S/C12H7ClN4O2/c13-10-5-2-6-11-14-15-12(16(10)11)8-3-1-4-9(7-8)17(18)19/h1-7H
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.328
- 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 · 49679716