Molecule card · MolClass #41751
17515316
17515316: 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
- 17515316Mitochondrial Fusion · compound_name
- MolClass ID
- 41751
- InChIKey
- YQEZUFYJZCSHIE-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN=C(N(COC(=O)COc1ccc2ccccc2(c1))C3(=O))SC
- Standard InChI
- InChI=1S/C18H17N3O4S/c1-12-17(23)21(18(26-2)20-19-12)11-25-16(22)10-24-15-8-7-13-5-3-4-6-14(13)9-15/h3-9H,10-11H2,1-2H3
- Stored Murcko scaffold
- N=1N=CN([CH]C1)CO[CH]COc2ccc3ccccc3c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.025
- 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 · 17515316