Molecule card · MolClass #43266
22405305
22405305: 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
- 22405305Mitochondrial Fusion · compound_name
- MolClass ID
- 43266
- InChIKey
- AKFFIZBZJYPMQQ-NTEUORMPSA-N
- Canonical SMILES
- CC1(C)(CC(=O)CC(C1)=NNC(=O)c2cccs2)
- Standard InChI
- InChI=1S/C13H16N2O2S/c1-13(2)7-9(6-10(16)8-13)14-15-12(17)11-4-3-5-18-11/h3-5H,6-8H2,1-2H3,(H,15,17)/b14-9+
- Stored Murcko scaffold
- N(N[CH]c1sccc1)=C2C[CH]CCC2
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.
No other molecules currently have this stored scaffold.
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
- 86.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 22405305