Molecule card · MolClass #45870
4245699
4245699: 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
- 4245699Mitochondrial Fusion · compound_name
- MolClass ID
- 45870
- InChIKey
- VLCOIUGHZMZEAW-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(CNS(=O)(=O)c1cn(C)cn1)c2
- Standard InChI
- InChI=1S/C12H15N3O3S/c1-15-8-12(13-9-15)19(16,17)14-7-10-4-3-5-11(6-10)18-2/h3-6,8-9,14H,7H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]cc1SNCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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 · 4245699