Molecule card · MolClass #27875
24827481
24827481: 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
- 24827481Antifungal Pump Inhibitors · compound_name24827481Mitochondrial Fusion · compound_name
- MolClass ID
- 27875
- InChIKey
- KZIWZOOEBFXZHH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc[n+](c1ccccc1)c3ccccc23
- Standard InChI
- InChI=1S/C16H14N/c1-13-11-12-17(14-7-3-2-4-8-14)16-10-6-5-9-15(13)16/h2-12H,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-[n+]2cccc3ccccc32
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.795
- 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 · 24827481
Mitochondrial Fusion
Dataset #19 · 24827481