Molecule card · MolClass #45329
3713579
3713579: 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
- 3713579Mitochondrial Fusion · compound_name
- MolClass ID
- 45329
- InChIKey
- IEFFIVYJOQAHEU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc3c(c1)S(=O)(=O)N=C(NCc2ccco2)S3
- Standard InChI
- InChI=1S/C14H12N2O5S2/c1-20-13(17)9-4-5-11-12(7-9)23(18,19)16-14(22-11)15-8-10-3-2-6-21-10/h2-7H,8H2,1H3,(H,15,16)
- Stored Murcko scaffold
- N=1Sc2ccccc2SC1NCc3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.683
- 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 · 3713579