Molecule card · MolClass #26346
24790084
24790084: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24790084Antifungal Pump Inhibitors · compound_name24790084Mitochondrial Fusion · compound_name
- MolClass ID
- 26346
- InChIKey
- WKLUIFOBBKLRKP-UHFFFAOYSA-N
- Canonical SMILES
- Cn3n[n+](CC(=O)c1ccc(cc1)Br)c2ccccc23
- Standard InChI
- InChI=1S/C15H13BrN3O/c1-18-13-4-2-3-5-14(13)19(17-18)10-15(20)11-6-8-12(16)9-7-11/h2-9H,10H2,1H3/q+1
- Stored Murcko scaffold
- n1[nH]c2ccccc2[n+]1C[CH]c3ccccc3
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
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.5
- 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 · 24790084
Mitochondrial Fusion
Dataset #19 · 24790084