Molecule card · MolClass #44338
860178
860178: 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
- 860178Mitochondrial Fusion · compound_name
- MolClass ID
- 44338
- InChIKey
- LJGIJNFBHPWGCW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(N)c1SC2CCCCC2(O)
- Standard InChI
- InChI=1S/C13H19NOS/c1-9-5-4-6-10(14)13(9)16-12-8-3-2-7-11(12)15/h4-6,11-12,15H,2-3,7-8,14H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)C2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.532
- 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 · 860178