Molecule card · MolClass #49897
22413597
22413597: 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
- 22413597Mitochondrial Fusion · compound_name
- MolClass ID
- 49897
- InChIKey
- DENDJETVVNZZEF-FQEVSTJZSA-N
- Canonical SMILES
- Cc2cccc3nc(nc(NC(CO)c1ccccc1)c23)c4ccccc4
- Standard InChI
- InChI=1S/C23H21N3O/c1-16-9-8-14-19-21(16)23(25-20(15-27)17-10-4-2-5-11-17)26-22(24-19)18-12-6-3-7-13-18/h2-14,20,27H,15H2,1H3,(H,24,25,26)/t20-/m0/s1
- Stored Murcko scaffold
- n1c(nc(NCc2ccccc2)c3ccccc13)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.028
- 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 · 22413597