Molecule card · MolClass #52116
4256764
4256764: 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
- 4256764Mitochondrial Fusion · compound_name
- MolClass ID
- 52116
- InChIKey
- IZEPKWIQFLJWDU-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(NC(C)C)nc(n1)N(C#N)CCOc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C17H21Cl2N7O/c1-4-21-15-23-16(22-11(2)3)25-17(24-15)26(10-20)7-8-27-14-6-5-12(18)9-13(14)19/h5-6,9,11H,4,7-8H2,1-3H3,(H2,21,22,23,24,25)
- Stored Murcko scaffold
- n1cnc(nc1)NCCOc2ccccc2
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.
- 14727088#34058
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.657
- 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 · 4256764