Molecule card · MolClass #50631
17506497
17506497: 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
- 17506497Mitochondrial Fusion · compound_name
- MolClass ID
- 50631
- InChIKey
- FYSIDAKRJLWCQF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc1ccccc1)NC(Nc2cccc(c2)Br)=S
- Standard InChI
- InChI=1S/C16H15BrN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H2,18,19,20,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N[CH]CCc2ccccc2
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.
- 24793126#49565
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 17506497