Molecule card · MolClass #40137
22409543
22409543: 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
- 22409543Mitochondrial Fusion · compound_name
- MolClass ID
- 40137
- InChIKey
- RWIQZKLIGWLCEK-UHFFFAOYSA-N
- Canonical SMILES
- CC2=Nc3ccccc3(NC(=O)C2(=NNc1ccccc1))
- Standard InChI
- InChI=1S/C16H14N4O/c1-11-15(20-19-12-7-3-2-4-8-12)16(21)18-14-10-6-5-9-13(14)17-11/h2-10,19H,1H3,(H,18,20,21)
- Stored Murcko scaffold
- N1=CC(=NNc2ccccc2)[CH]Nc3ccccc13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.803
- 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 · 22409543