Molecule card · MolClass #39706
863576
863576: 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
- 863576Mitochondrial Fusion · compound_name
- MolClass ID
- 39706
- InChIKey
- OSYCDDDZJMNXHL-ZCXUNETKSA-N
- Canonical SMILES
- CCCC(=O)N=C3N(c1ccc(CC)cc1)C2CS(=O)(=O)CC2S3
- Standard InChI
- InChI=1S/C17H22N2O3S2/c1-3-5-16(20)18-17-19(13-8-6-12(4-2)7-9-13)14-10-24(21,22)11-15(14)23-17/h6-9,14-15H,3-5,10-11H2,1-2H3/b18-17-
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.954
- 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 · 863576