Molecule card · MolClass #25732
22413902
22413902: 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
- 22413902Antifungal Pump Inhibitors · compound_name22413902Mitochondrial Fusion · compound_name
- MolClass ID
- 25732
- InChIKey
- CTAUHSQYRZEMDY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)[n+]2C([O-])=C(C(=O)n12)c3ccccc3
- Standard InChI
- InChI=1S/C14H12N2O2/c1-9-8-10(2)16-14(18)12(13(17)15(9)16)11-6-4-3-5-7-11/h3-8H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2cn3ccc[n+]3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.897
- 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 · 22413902
Mitochondrial Fusion
Dataset #19 · 22413902