Molecule card · MolClass #49035
24837984
24837984: 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
- 24837984Mitochondrial Fusion · compound_name
- MolClass ID
- 49035
- InChIKey
- MVRUBEQIIFWPOY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)S(=O)(=O)Nc2ccccc2(F))c3ccc4ccccc4(n3)
- Standard InChI
- InChI=1S/C22H16FN3O3S/c23-18-9-2-4-11-20(18)26-30(28,29)17-8-5-7-16(14-17)24-22(27)21-13-12-15-6-1-3-10-19(15)25-21/h1-14,26H,(H,24,27)
- Stored Murcko scaffold
- n1c(ccc2ccccc12)[CH]Nc3cccc(SNc4ccccc4)c3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.039
- 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 · 24837984