Molecule card · MolClass #45245
14727789
14727789: 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
- 14727789Mitochondrial Fusion · compound_name
- MolClass ID
- 45245
- InChIKey
- CZYYWBYHJCZSMY-UHFFFAOYSA-N
- Canonical SMILES
- COc1c(C)cc(c(C)c1(C))S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2
- Standard InChI
- InChI=1S/C19H32N2O3S/c1-12-9-16(13(2)14(3)17(12)24-8)25(22,23)20-15-10-18(4,5)21-19(6,7)11-15/h9,15,20-21H,10-11H2,1-8H3
- Stored Murcko scaffold
- S(NC1CCNCC1)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.536 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.375
- 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 · 14727789