Molecule card · MolClass #45062
26719799
26719799: 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
- 26719799Mitochondrial Fusion · compound_name
- MolClass ID
- 45062
- InChIKey
- IDZASIQMRGPBCQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN3CCCC3(CNC(=O)c2cc(C#N)c1ccccc1c2(OC))
- Standard InChI
- InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)[CH]NCC3NCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.077
- 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 · 26719799