Molecule card · MolClass #26692
24832791
24832791: 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
- 24832791Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26692
- InChIKey
- AWCOVZQPOZIBTC-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)n5c2ccccc2[n+](c3ccccn3)c5(c4ccc(cc4)Br)
- Standard InChI
- InChI=1S/C23H16BrN4/c24-18-13-11-17(12-14-18)23-27(21-9-3-5-15-25-21)19-7-1-2-8-20(19)28(23)22-10-4-6-16-26-22/h1-16H/q+1
- Stored Murcko scaffold
- n1ccccc1-n2c3ccccc3[n+](-c4ncccc4)c2-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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.58
- 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 · 24832791