Molecule card · MolClass #40303
4241580
4241580: 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
- 4241580Mitochondrial Fusion · compound_name
- MolClass ID
- 40303
- InChIKey
- CBJKCCDSMJEVNN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cc2ccccn2(n1))N3CCC4(CC3)(OCCO4)
- Standard InChI
- InChI=1S/C15H17N3O3/c19-14(13-11-12-3-1-2-6-18(12)16-13)17-7-4-15(5-8-17)20-9-10-21-15/h1-3,6,11H,4-5,7-10H2
- Stored Murcko scaffold
- n1c(cc2ccccn12)[CH]N3CCC4(OCCO4)CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.129
- 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 · 4241580