Molecule card · MolClass #50639
17506692
17506692: 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
- 17506692Mitochondrial Fusion · compound_name
- MolClass ID
- 50639
- InChIKey
- URVRJMREBWNUQC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)Cl)Cl)Nc2ccc(cc2(F))Br
- Standard InChI
- InChI=1S/C13H8BrCl2FN2O/c14-7-1-4-12(11(17)5-7)19-13(20)18-8-2-3-9(15)10(16)6-8/h1-6H,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.024 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.685
- 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 · 17506692