Molecule card · MolClass #43549
852768
852768: 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
- 852768Mitochondrial Fusion · compound_name
- MolClass ID
- 43549
- InChIKey
- XOWGAZQAVFPSEI-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NC2C(=Nc1ccccc1S2)c3ccccc3
- Standard InChI
- InChI=1S/C16H14N2OS/c1-11(19)17-16-15(12-7-3-2-4-8-12)18-13-9-5-6-10-14(13)20-16/h2-10,16H,1H3,(H,17,19)
- Stored Murcko scaffold
- N=1c2ccccc2SCC1c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.941
- 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 · 852768