Molecule card · MolClass #46190
14743557
14743557: 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
- 14743557Mitochondrial Fusion · compound_name
- MolClass ID
- 46190
- InChIKey
- VTNDHPKZNGVIQF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(=Nc2ccc(cc12)Br)c3cccs3
- Standard InChI
- InChI=1S/C12H6BrNO2S/c13-7-3-4-9-8(6-7)12(15)16-11(14-9)10-2-1-5-17-10/h1-6H
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)c3sccc3
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.
- 1699397#16671
- COc1cc2N=C(OC(=O)c2cc1OC)c1sccc1#154526
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.152 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.041
- 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 · 14743557