Molecule card · MolClass #26228
26659935
26659935: 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
- 26659935Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26228
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1cccc(c1)[n+]3c([nH]c2nc4ccccc4(nc23))c5cccc(c5)Br
- Standard InChI
- null
- Stored Murcko scaffold
- n1c2ccccc2nc3c1[nH]c(-c4ccccc4)[n+]3-c5ccccc5
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
- 2
- 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
- 45.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.591
- 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 · 26659935