Molecule card · MolClass #49928
22412356
22412356: 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
- 22412356Mitochondrial Fusion · compound_name
- MolClass ID
- 49928
- InChIKey
- VHZBDPMZKBVGLS-CIAFOILYSA-N
- Canonical SMILES
- C=CCOc2c(cc(C=NNc1ccc(cc1)C(=O)O)cc2Br)OCC
- Standard InChI
- InChI=1S/C19H19BrN2O4/c1-3-9-26-18-16(20)10-13(11-17(18)25-4-2)12-21-22-15-7-5-14(6-8-15)19(23)24/h3,5-8,10-12,22H,1,4,9H2,2H3,(H,23,24)/b21-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 80.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.354
- 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 · 22412356