Molecule card · MolClass #39260
4250854
4250854: 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
- 4250854Mitochondrial Fusion · compound_name
- MolClass ID
- 39260
- InChIKey
- AJDGGQDPGYCNTI-UHFFFAOYSA-O
- Canonical SMILES
- CCN2C(=O)C(=C(O)c1ccccc12)[n+]3ccccc3
- Standard InChI
- InChI=1S/C16H14N2O2/c1-2-18-13-9-5-4-8-12(13)15(19)14(16(18)20)17-10-6-3-7-11-17/h3-11H,2H2,1H3/p+1
- Stored Murcko scaffold
- n1cc(cc2ccccc12)-[n+]3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.748
- 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 · 4250854