Molecule card · MolClass #45202
14742547
14742547: 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
- 14742547Mitochondrial Fusion · compound_name
- MolClass ID
- 45202
- InChIKey
- IUFPYMYTGCKTOB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCC(=O)NC2=C(C(=O)c1ccccc1N2(C))c3cccs3
- Standard InChI
- InChI=1S/C20H22N2O2S/c1-3-4-5-12-17(23)21-20-18(16-11-8-13-25-16)19(24)14-9-6-7-10-15(14)22(20)2/h6-11,13H,3-5,12H2,1-2H3,(H,21,23)
- Stored Murcko scaffold
- s1cccc1C2=CNc3ccccc3[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.719
- 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 · 14742547