Molecule card · MolClass #44186
848542
848542: 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
- 848542Mitochondrial Fusion · compound_name
- MolClass ID
- 44186
- InChIKey
- PGKSCHJJGGOMPM-UHFFFAOYSA-N
- Canonical SMILES
- CC1=Nc3c(C(=O)O1)c2CCCc2s3
- Standard InChI
- InChI=1S/C10H9NO2S/c1-5-11-9-8(10(12)13-5)6-3-2-4-7(6)14-9/h2-4H2,1H3
- Stored Murcko scaffold
- N1=CO[CH]c2c1sc3c2CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.964
- 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 · 848542