Molecule card · MolClass #49543
24794408
24794408: 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
- 24794408Mitochondrial Fusion · compound_name
- MolClass ID
- 49543
- InChIKey
- CHKQHKZROSIDHS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)NC(=O)C(NC2CCCCC2)=S
- Standard InChI
- InChI=1S/C16H22N2O3S/c1-20-12-8-9-14(21-2)13(10-12)18-15(19)16(22)17-11-6-4-3-5-7-11/h8-11H,3-7H2,1-2H3,(H,17,22)(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH][CH]NC2CCCCC2
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.
- 24794387#49544
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.629
- 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 · 24794408