Molecule card · MolClass #40419
863814
863814: 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
- 863814Mitochondrial Fusion · compound_name
- MolClass ID
- 40419
- InChIKey
- JFMFZUXCXRFWRU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)nc4c(O)n(CCN2CCCCC2)cnc34
- Standard InChI
- InChI=1S/C18H22N4O/c1-13-5-6-14-15(11-13)20-17-16(14)19-12-22(18(17)23)10-9-21-7-3-2-4-8-21/h5-6,11-12,23H,2-4,7-10H2,1H3
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)CCN4CCCCC4
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.
- 864254#37821
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.267
- 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 · 863814