Molecule card · MolClass #48530
860749
860749: 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
- 860749Mitochondrial Fusion · compound_name
- MolClass ID
- 48530
- InChIKey
- NJLZCPREFYRTDZ-OWBHPGMISA-N
- Canonical SMILES
- CCSC(=Nc1ccccc1)C=2C(=O)COC=2(O)
- Standard InChI
- InChI=1S/C13H13NO3S/c1-2-18-12(11-10(15)8-17-13(11)16)14-9-6-4-3-5-7-9/h3-7,16H,2,8H2,1H3/b14-12-
- Stored Murcko scaffold
- N(=CC1=COC[CH]1)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 84.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.333
- 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 · 860749