Molecule card · MolClass #44166
22413982
22413982: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22413982Mitochondrial Fusion · compound_name
- MolClass ID
- 44166
- InChIKey
- CIXYPFXBGDRUEM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)Cc1noc2ccccc12)c3ccccc3
- Standard InChI
- InChI=1S/C16H14N2O2/c1-18(12-7-3-2-4-8-12)16(19)11-14-13-9-5-6-10-15(13)20-17-14/h2-10H,11H2,1H3
- Stored Murcko scaffold
- n1oc2ccccc2c1C[CH][N]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.
- 3124048#17719
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.98
- 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.
Mitochondrial Fusion
Dataset #19 · 22413982