Molecule card · MolClass #52150
4249223
4249223: 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
- 4249223Mitochondrial Fusion · compound_name
- MolClass ID
- 52150
- InChIKey
- JHZMJULKFKFIMK-UHFFFAOYSA-N
- Canonical SMILES
- CCN(c1cccc(c1)Cl)C(=O)c3cnc(c2ccccc23)N4CCN(CC4)c5ncccn5
- Standard InChI
- InChI=1S/C26H25ClN6O/c1-2-33(20-8-5-7-19(27)17-20)25(34)23-18-30-24(22-10-4-3-9-21(22)23)31-13-15-32(16-14-31)26-28-11-6-12-29-26/h3-12,17-18H,2,13-16H2,1H3
- Stored Murcko scaffold
- n1cccnc1N2CCN(c3ncc([CH][N]c4ccccc4)c5ccccc35)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.97 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.617
- 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 · 4249223