Molecule card · MolClass #39503
3713689
3713689: 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
- 3713689Mitochondrial Fusion · compound_name
- MolClass ID
- 39503
- InChIKey
- GFZXJBAPBCMKNN-ZSOIEALJSA-N
- Canonical SMILES
- CCOC(=O)C=C2N(CC(=O)NC1CCCCC1)C(=O)CS2
- Standard InChI
- InChI=1S/C15H22N2O4S/c1-2-21-15(20)8-14-17(13(19)10-22-14)9-12(18)16-11-6-4-3-5-7-11/h8,11H,2-7,9-10H2,1H3,(H,16,18)/b14-8-
- Stored Murcko scaffold
- S1[CH]N([CH]C1)C[CH]NC2CCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.37
- 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 · 3713689