Molecule card · MolClass #39850
22414763
22414763: 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
- 22414763Mitochondrial Fusion · compound_name
- MolClass ID
- 39850
- InChIKey
- UVCDNOHEEXJZGA-WDEREUQCSA-N
- Canonical SMILES
- COc1ccc(cc1)N3C(=O)SC2CS(=O)(=O)CC23
- Standard InChI
- InChI=1S/C12H13NO4S2/c1-17-9-4-2-8(3-5-9)13-10-6-19(15,16)7-11(10)18-12(13)14/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
- Stored Murcko scaffold
- S1[CH]N(c2ccccc2)C3CSCC13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.025
- 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 · 22414763