Molecule card · MolClass #40077
14728994
14728994: 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
- 14728994Mitochondrial Fusion · compound_name
- MolClass ID
- 40077
- InChIKey
- KAKSOKFABYJBCC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cnn(C2CCS(=O)(=O)C2)c3(N)
- Standard InChI
- InChI=1S/C14H17N3O3S/c1-20-12-4-2-10(3-5-12)13-8-16-17(14(13)15)11-6-7-21(18,19)9-11/h2-5,8,11H,6-7,9,15H2,1H3
- Stored Murcko scaffold
- n1cc(cn1C2CSCC2)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.98
- 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 · 14728994