Molecule card · MolClass #42242
22413785
22413785: 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
- 22413785Mitochondrial Fusion · compound_name
- MolClass ID
- 42242
- InChIKey
- QUHCBTOVBXOVQR-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C2(O)(CCSCC2(CN(C)C))
- Standard InChI
- InChI=1S/C15H23NO2S/c1-16(2)10-13-11-19-8-7-15(13,17)12-5-4-6-14(9-12)18-3/h4-6,9,13,17H,7-8,10-11H2,1-3H3
- Stored Murcko scaffold
- S1CCC(c2ccccc2)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.12
- 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 · 22413785