Molecule card · MolClass #52208
4241667
4241667: 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
- 4241667Mitochondrial Fusion · compound_name
- MolClass ID
- 52208
- InChIKey
- YRJSXTZPEOLILU-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)c1ccccc1Sc2ccc(cc23)NC(=O)N4CCCC4
- Standard InChI
- InChI=1S/C19H19N3O2S/c1-21-15-12-13(20-19(24)22-10-4-5-11-22)8-9-17(15)25-16-7-3-2-6-14(16)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,24)
- Stored Murcko scaffold
- [N]1[CH]c2ccccc2Sc3ccc(cc13)N[CH]N4CCCC4
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
- 5
- 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
- 77.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.85
- 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 · 4241667