Molecule card · MolClass #50047
22407835
22407835: 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
- 22407835Mitochondrial Fusion · compound_name
- MolClass ID
- 50047
- InChIKey
- CJCSLCOSUKQZRQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(csc2(NC(=O)CSc1nncs1))c3ccccc3
- Standard InChI
- InChI=1S/C17H15N3O3S3/c1-2-23-16(22)14-12(11-6-4-3-5-7-11)8-24-15(14)19-13(21)9-25-17-20-18-10-26-17/h3-8,10H,2,9H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]Nc2scc(c2)-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.
- 17517108#50304
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.522
- 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 · 22407835