Molecule card · MolClass #42695
3717893
3717893: 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
- 3717893Mitochondrial Fusion · compound_name
- MolClass ID
- 42695
- InChIKey
- QEOGMPXGKIOBGG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2Oc3cc(O)ccc3(C(=O)C=2(c1csc(C)n1))
- Standard InChI
- InChI=1S/C16H13NO5S/c1-3-21-16(20)15-13(11-7-23-8(2)17-11)14(19)10-5-4-9(18)6-12(10)22-15/h4-7,18H,3H2,1-2H3
- Stored Murcko scaffold
- n1cscc1C2=COc3ccccc3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.258
- 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 · 3717893