Molecule card · MolClass #39729
857549
857549: 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
- 857549Mitochondrial Fusion · compound_name
- MolClass ID
- 39729
- InChIKey
- KCUHRGIWHRGIBE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc4c(O)n(CCCN1CCOCC1)cnc4(c3(c2))
- Standard InChI
- InChI=1S/C18H22N4O2/c1-13-3-4-15-14(11-13)16-17(20-15)18(23)22(12-19-16)6-2-5-21-7-9-24-10-8-21/h3-4,11-12,23H,2,5-10H2,1H3
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)CCCN4CCOCC4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.361
- 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 · 857549