Molecule card · MolClass #48121
14732736
14732736: 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
- 14732736Mitochondrial Fusion · compound_name
- MolClass ID
- 48121
- InChIKey
- AJJHBISTGBMVTK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc3cn(CCNC(=O)c1cccs1)c2ccccc23)NC4CCCC4
- Standard InChI
- InChI=1S/C22H25N3O2S2/c26-21(24-16-6-1-2-7-16)15-29-20-14-25(18-9-4-3-8-17(18)20)12-11-23-22(27)19-10-5-13-28-19/h3-5,8-10,13-14,16H,1-2,6-7,11-12,15H2,(H,23,27)(H,24,26)
- Stored Murcko scaffold
- s1cccc1[CH]NCCn2cc(SC[CH]NC3CCCC3)c4ccccc42
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.586 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.621
- 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 · 14732736