Molecule card · MolClass #32773
22413775
22413775: 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
- 22413775Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32773
- InChIKey
- OZFHWELCBWFVEW-VIZOYTHASA-N
- Canonical SMILES
- Nc2ncc(cc2(N=Cc1ccccc1))Br
- Standard InChI
- InChI=1S/C12H10BrN3/c13-10-6-11(12(14)16-8-10)15-7-9-4-2-1-3-5-9/h1-8H,(H2,14,16)/b15-7+
- Stored Murcko scaffold
- n1cccc(N=Cc2ccccc2)c1
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.
- Oc1c(Cl)cc(Cl)cc1C=Nc1cccnc1#153459
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.132 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.833
- 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 · 22413775