Molecule card · MolClass #45910
24824390
24824390: 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
- 24824390Mitochondrial Fusion · compound_name
- MolClass ID
- 45910
- InChIKey
- PNSGOMNGSBJFEK-UHFFFAOYSA-N
- Canonical SMILES
- Oc3csc(Cc1nc(cs1)c2ccc(cc2)Br)n3
- Standard InChI
- InChI=1S/C13H9BrN2OS2/c14-9-3-1-8(2-4-9)10-6-18-12(15-10)5-13-16-11(17)7-19-13/h1-4,6-7,17H,5H2
- Stored Murcko scaffold
- n1ccsc1Cc2nc(cs2)-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.326
- 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 · 24824390