Molecule card · MolClass #49876
22414882
22414882: 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
- 22414882Mitochondrial Fusion · compound_name
- MolClass ID
- 49876
- InChIKey
- BHGZIOJVNWNESQ-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ccccc1)S(=O)(=O)c2ccc(cc2)NC(NC(=O)C3CC3)=S
- Standard InChI
- InChI=1S/C18H19N3O3S2/c1-21(15-5-3-2-4-6-15)26(23,24)16-11-9-14(10-12-16)19-18(25)20-17(22)13-7-8-13/h2-6,9-13H,7-8H2,1H3,(H2,19,20,22,25)
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccc(cc2)N[CH]N[CH]C3CC3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.19
- 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 · 22414882