Molecule card · MolClass #36724
3713761
3713761: 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
- 3713761Mitochondrial Fusion · compound_name
- MolClass ID
- 36724
- InChIKey
- PUFMKBQYAMNPLU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2C(=O)N3CCCSC3(=C(C#N)C2(c1cccs1))
- Standard InChI
- InChI=1S/C15H14N2O3S2/c1-20-15(19)12-11(10-4-2-6-21-10)9(8-16)14-17(13(12)18)5-3-7-22-14/h2,4,6,11-12H,3,5,7H2,1H3
- Stored Murcko scaffold
- s1cccc1C2C=C3SCCCN3[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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.286
- 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 · 3713761