Molecule card · MolClass #47081
848426
848426: 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
- 848426Mitochondrial Fusion · compound_name
- MolClass ID
- 47081
- InChIKey
- RDDFUOOXPVHIRT-UHFFFAOYSA-N
- Canonical SMILES
- COCCn1c3ncccc3(nc1SCC(=O)NCc2ccco2)
- Standard InChI
- InChI=1S/C16H18N4O3S/c1-22-9-7-20-15-13(5-2-6-17-15)19-16(20)24-11-14(21)18-10-12-4-3-8-23-12/h2-6,8H,7,9-11H2,1H3,(H,18,21)
- Stored Murcko scaffold
- n1cccc2nc(SC[CH]NCc3occc3)[nH]c12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.973
- 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 · 848426