Molecule card · MolClass #52384
859526
859526: 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
- 859526Mitochondrial Fusion · compound_name
- MolClass ID
- 52384
- InChIKey
- OKLCBGHSLULCCH-UHFFFAOYSA-N
- Canonical SMILES
- CCCN3C(=O)C(C(=O)Nc1nccs1)=C(O)C=2CCCCC=23
- Standard InChI
- InChI=1S/C16H19N3O3S/c1-2-8-19-11-6-4-3-5-10(11)13(20)12(15(19)22)14(21)18-16-17-7-9-23-16/h7,9,20H,2-6,8H2,1H3,(H,17,18,21)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2cnc3c(c2)CCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.413
- 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 · 859526