Molecule card · MolClass #38827
4241331
4241331: 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
- 4241331Mitochondrial Fusion · compound_name
- MolClass ID
- 38827
- InChIKey
- UKWLSJRWUMKMKG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CCCC1)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C12H15N3O2S/c16-10(14-8-3-1-2-4-8)9-7-13-12-15(11(9)17)5-6-18-12/h7-8H,1-6H2,(H,14,16)
- Stored Murcko scaffold
- N=1C=C([CH]NC2CCCC2)[CH]N3C1SCC3
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
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.231
- 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 · 4241331