Molecule card · MolClass #47868
24804467
24804467: 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
- 24804467Mitochondrial Fusion · compound_name
- MolClass ID
- 47868
- InChIKey
- MLJRVBXFYJIPSY-WQLSENKSSA-N
- Canonical SMILES
- CCCOc1ccc(cc1)C=C3C(=O)n2ncnc2S3
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-2-7-19-11-5-3-10(4-6-11)8-12-13(18)17-14(20-12)15-9-16-17/h3-6,8-9H,2,7H2,1H3/b12-8-
- Stored Murcko scaffold
- n1cnn2[CH]C(Sc12)=Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.325
- 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 · 24804467