Molecule card · MolClass #34847
22413345
22413345: 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
- 22413345Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34847
- InChIKey
- GVTOEZZDHBYAFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(C)cc1C(=O)Nc2ccccc2Br
- Standard InChI
- InChI=1S/C12H12BrN3O/c1-8-9(7-16(2)15-8)12(17)14-11-6-4-3-5-10(11)13/h3-7H,1-2H3,(H,14,17)
- Stored Murcko scaffold
- n1cc(c[nH]1)[CH]Nc2ccccc2
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
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.147 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.465
- 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 · 22413345