Molecule card · MolClass #49997
22409642
22409642: 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
- 22409642Mitochondrial Fusion · compound_name
- MolClass ID
- 49997
- InChIKey
- UTAPERXSJDJQRV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=S)SCC(=O)Nc1nc(cs1)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C14H13BrN2O2S3/c1-2-19-14(20)22-8-12(18)17-13-16-11(7-21-13)9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cscc1-c2ccccc2
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.
View all molecules with this 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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.538
- 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 · 22409642