Molecule card · MolClass #36322
859819
859819: 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
- 859819Mitochondrial Fusion · compound_name
- MolClass ID
- 36322
- InChIKey
- XZMYEIIKMSLVAL-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CCO1)n4nc(O)c3c4(NC(=O)CSC3(c2ccccc2)))
- Standard InChI
- InChI=1S/C19H23N3O3S/c1-19(2)10-13(8-9-25-19)22-17-15(18(24)21-22)16(26-11-14(23)20-17)12-6-4-3-5-7-12/h3-7,13,16H,8-11H2,1-2H3,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- n1cc2c(N[CH]CSC2c3ccccc3)n1C4CCOCC4
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
- 5
- 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
- 101.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.109
- 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 · 859819