Molecule card · MolClass #46889
17408996
17408996: 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
- 17408996Mitochondrial Fusion · compound_name
- MolClass ID
- 46889
- InChIKey
- GUPQZTILNQCEQJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(OC(N)=C(C#N)C2(c1ccc(Cl)s1))c3ccccc3
- Standard InChI
- InChI=1S/C19H15ClN2O3S/c1-2-24-19(23)16-15(13-8-9-14(20)26-13)12(10-21)18(22)25-17(16)11-6-4-3-5-7-11/h3-9,15H,2,22H2,1H3
- Stored Murcko scaffold
- O1C=CC(C=C1c2ccccc2)c3sccc3
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
- 113.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.854 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.12
- 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 · 17408996