Molecule card · MolClass #48466
863261
863261: 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
- 863261Mitochondrial Fusion · compound_name
- MolClass ID
- 48466
- InChIKey
- KCDUTSOUNWEPQT-LFYBBSHMSA-N
- Canonical SMILES
- CC(=CCn3c(NCCCn1ccnc1)nc2c3(C(=O)N(C)C(=O)N2(C)))Cl
- Standard InChI
- InChI=1S/C17H22ClN7O2/c1-12(18)5-9-25-13-14(22(2)17(27)23(3)15(13)26)21-16(25)20-6-4-8-24-10-7-19-11-24/h5,7,10-11H,4,6,8-9H2,1-3H3,(H,20,21)/b12-5+
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)NCCCn3cncc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.574
- 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 · 863261