Molecule card · MolClass #45677
4244150
4244150: 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
- 4244150Mitochondrial Fusion · compound_name
- MolClass ID
- 45677
- InChIKey
- WDEOAAGPJAFWDW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)CN3N=C2CCCN2C3=S
- Standard InChI
- InChI=1S/C14H16N4O2S/c1-20-11-6-4-10(5-7-11)15-13(19)9-18-14(21)17-8-2-3-12(17)16-18/h4-7H,2-3,8-9H2,1H3,(H,15,19)
- Stored Murcko scaffold
- N1=C2N([CH]N1C[CH]Nc3ccccc3)CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 4244150