Molecule card · MolClass #29608
22405038
22405038: 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
- 22405038Antifungal Pump Inhibitors · compound_name22405038Mitochondrial Fusion · compound_name
- MolClass ID
- 29608
- InChIKey
- PNUKEUIHMNPWLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc3cc(c1ccccc1)c(c[n+]23)c4ccccc4
- Standard InChI
- InChI=1S/C22H18N/c1-17-9-8-14-20-15-21(18-10-4-2-5-11-18)22(16-23(17)20)19-12-6-3-7-13-19/h2-16H,1H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2cc3cccc[n+]3cc2-c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 4.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.524
- 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 · 22405038
Mitochondrial Fusion
Dataset #19 · 22405038