Molecule card · MolClass #45571
857361
857361: 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
- 857361Mitochondrial Fusion · compound_name
- MolClass ID
- 45571
- InChIKey
- YQWBIALUEIMUKQ-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccc(cc1Cl)Cl)C(Cc2cccnc2)n3cncn3
- Standard InChI
- InChI=1S/C16H14Cl2N4O/c17-12-3-4-13(14(18)7-12)16(23)15(22-10-20-9-21-22)6-11-2-1-5-19-8-11/h1-5,7-10,15-16,23H,6H2
- Stored Murcko scaffold
- n1cccc(c1)CC(n2ncnc2)Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.741
- 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 · 857361