Molecule card · MolClass #50236
22403144
22403144: 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
- 22403144Mitochondrial Fusion · compound_name
- MolClass ID
- 50236
- InChIKey
- KXZWPMIYLHXBPE-UHFFFAOYSA-N
- Canonical SMILES
- O=Nc1ccc(cc1)NOC(=O)c2ccccc2Br
- Standard InChI
- InChI=1S/C13H9BrN2O3/c14-12-4-2-1-3-11(12)13(17)19-16-10-7-5-9(15-18)6-8-10/h1-8,16H
- Stored Murcko scaffold
- O([CH]c1ccccc1)Nc2ccccc2
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.
- 22408310#28817
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 67.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.856
- 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 · 22403144