Molecule card · MolClass #42334
22403050
22403050: 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
- 22403050Mitochondrial Fusion · compound_name
- MolClass ID
- 42334
- InChIKey
- TXHRCMKCCUUPHC-XYOKQWHBSA-N
- Canonical SMILES
- O=C2NC(=NC2(=Cc1ccco1))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H9BrN2O2/c15-10-5-3-9(4-6-10)13-16-12(14(18)17-13)8-11-2-1-7-19-11/h1-8H,(H,16,17,18)/b12-8+
- Stored Murcko scaffold
- N=1C([CH]NC1c2ccccc2)=Cc3occc3
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.
- 17514059#42225
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.745
- 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 · 22403050