Molecule card · MolClass #41465
4254575
4254575: 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
- 4254575Mitochondrial Fusion · compound_name
- MolClass ID
- 41465
- InChIKey
- IYYQEBCQDWZNSF-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCN(CCCn3cnc2C(=O)Oc1ccccc1c23)CC4
- Standard InChI
- InChI=1S/C18H22N4O2/c1-20-9-11-21(12-10-20)7-4-8-22-13-19-16-17(22)14-5-2-3-6-15(14)24-18(16)23/h2-3,5-6,13H,4,7-12H2,1H3
- Stored Murcko scaffold
- n1cn(c-2c1[CH]Oc3ccccc32)CCCN4CCNCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.78
- 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 · 4254575