Molecule card · MolClass #44112
14721040
14721040: 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
- 14721040Mitochondrial Fusion · compound_name
- MolClass ID
- 44112
- InChIKey
- DEUNITGWHVVPNT-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CSC=2NC(=O)CC(c1ccsc1)C=2(C#N)
- Standard InChI
- InChI=1S/C13H12N2O3S2/c1-18-12(17)7-20-13-10(5-14)9(4-11(16)15-13)8-2-3-19-6-8/h2-3,6,9H,4,7H2,1H3,(H,15,16)
- Stored Murcko scaffold
- s1ccc(c1)C2C=CN[CH]C2
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
- 132.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.346
- 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 · 14721040