Molecule card · MolClass #26142
24806034
24806034: 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
- 24806034Antifungal Pump Inhibitors · compound_name24806034Mitochondrial Fusion · compound_name
- MolClass ID
- 26142
- InChIKey
- WNCZKXMAYPERCD-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)(C)[N+](C)(C)c2ccccc12
- Standard InChI
- InChI=1S/C14H20N/c1-11-10-14(2,3)15(4,5)13-9-7-6-8-12(11)13/h6-10H,1-5H3/q+1
- Stored Murcko scaffold
- c1ccc2c(c1)C=CC[NH2+]2
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 202.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 24806034
Mitochondrial Fusion
Dataset #19 · 24806034