Molecule card · MolClass #52055
4262957
4262957: 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
- 4262957Mitochondrial Fusion · compound_name
- MolClass ID
- 52055
- InChIKey
- QIRPQRUYXYRWSJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1Cl)Cl)Nc2ccccn2
- Standard InChI
- InChI=1S/C13H10Cl2N2O2/c14-9-4-5-11(10(15)7-9)19-8-13(18)17-12-3-1-2-6-16-12/h1-7H,8H2,(H,16,17,18)
- Stored Murcko scaffold
- n1ccccc1N[CH]COc2ccccc2
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
- 3
- 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
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.137 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.395
- 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 · 4262957