Molecule card · MolClass #51839
14725493
14725493: 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
- 14725493Mitochondrial Fusion · compound_name
- MolClass ID
- 51839
- InChIKey
- CKBQHMOUKQZWHR-PCLIKHOPSA-N
- Canonical SMILES
- C1CN(CCO1)c4cc(NN=Cc2ccc(o2)c3ccc(cc3)Cl)nc(n4)N5CCOCC5
- Standard InChI
- InChI=1S/C23H25ClN6O3/c24-18-3-1-17(2-4-18)20-6-5-19(33-20)16-25-28-21-15-22(29-7-11-31-12-8-29)27-23(26-21)30-9-13-32-14-10-30/h1-6,15-16H,7-14H2,(H,26,27,28)/b25-16+
- Stored Murcko scaffold
- N(=Cc1oc(cc1)-c2ccccc2)Nc3nc(nc(c3)N4CCOCC4)N5CCOCC5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.937 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.365
- 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 · 14725493