Molecule card · MolClass #52108
4257367
4257367: 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
- 4257367Mitochondrial Fusion · compound_name
- MolClass ID
- 52108
- InChIKey
- SRWMAVJSFMTRFS-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(C)c(C)sc3(NC(=O)C1CCN(CC1)S(=O)(=O)c2cccs2)
- Standard InChI
- InChI=1S/C19H24N2O5S3/c1-4-26-19(23)16-12(2)13(3)28-18(16)20-17(22)14-7-9-21(10-8-14)29(24,25)15-6-5-11-27-15/h5-6,11,14H,4,7-10H2,1-3H3,(H,20,22)
- Stored Murcko scaffold
- s1cccc1SN2CCC([CH]Nc3sccc3)CC2
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
- 7
- 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
- 157.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.611
- 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 · 4257367