Molecule card · MolClass #39540
14745768
14745768: 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
- 14745768Mitochondrial Fusion · compound_name
- MolClass ID
- 39540
- InChIKey
- LYDAVIJQUKFNLJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2C(N)=C(C(=O)CSc1nc(C)cs1)C(=O)NC2(=O)
- Standard InChI
- InChI=1S/C13H16N4O3S2/c1-3-4-17-10(14)9(11(19)16-12(17)20)8(18)6-22-13-15-7(2)5-21-13/h5H,3-4,6,14H2,1-2H3,(H,16,19,20)
- Stored Murcko scaffold
- [N]1[CH]N[CH]C(=C1)[CH]CSc2nccs2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 158.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.092
- 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 · 14745768