Molecule card · MolClass #44074
24800213
24800213: 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
- 24800213Mitochondrial Fusion · compound_name
- MolClass ID
- 44074
- InChIKey
- NZPZZEULKFJRRU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3cc(CNC(=O)CCc2nnc(CCCc1ccccc1)o2)on3
- Standard InChI
- InChI=1S/C21H26N4O3/c1-15(2)18-13-17(28-25-18)14-22-19(26)11-12-21-24-23-20(27-21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3,(H,22,26)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCc2oncc2)CCCc3ccccc3
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.
- 24798597#45096
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.007
- 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 · 24800213