Molecule card · MolClass #40009
3712006
3712006: 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
- 3712006Mitochondrial Fusion · compound_name
- MolClass ID
- 40009
- InChIKey
- ZCLAJJPBYPQMJR-UHFFFAOYSA-N
- Canonical SMILES
- O=C2OCC(c1ccccc1)=C2c3ccc(s3)S(=O)(=O)N4CCOCC4
- Standard InChI
- InChI=1S/C18H17NO5S2/c20-18-17(14(12-24-18)13-4-2-1-3-5-13)15-6-7-16(25-15)26(21,22)19-8-10-23-11-9-19/h1-7H,8-12H2
- Stored Murcko scaffold
- O1[CH]C(c2sc(SN3CCOCC3)cc2)=C(c4ccccc4)C1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.106
- 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 · 3712006