Molecule card · MolClass #49875
22415423
22415423: 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
- 22415423Mitochondrial Fusion · compound_name
- MolClass ID
- 49875
- InChIKey
- WEHJVNLQLSHZLQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)OC)NC(NCCSc2ccc(C)cc2)=S
- Standard InChI
- InChI=1S/C18H22N2O2S2/c1-13-4-6-17(7-5-13)24-9-8-19-18(23)20-14-10-15(21-2)12-16(11-14)22-3/h4-7,10-12H,8-9H2,1-3H3,(H2,19,20,23)
- Stored Murcko scaffold
- S(c1ccccc1)CCN[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.447
- 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 · 22415423