Molecule card · MolClass #45323
17414791
17414791: 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
- 17414791Mitochondrial Fusion · compound_name
- MolClass ID
- 45323
- InChIKey
- MYKJZECCCZNBFJ-GZTJUZNOSA-N
- Canonical SMILES
- COC(=O)C3=C(C)N(c1ccc(C)c(C)c1)C(=Cc2cccs2)C3(=O)
- Standard InChI
- InChI=1S/C20H19NO3S/c1-12-7-8-15(10-13(12)2)21-14(3)18(20(23)24-4)19(22)17(21)11-16-6-5-9-25-16/h5-11H,1-4H3/b17-11+
- Stored Murcko scaffold
- s1cccc1C=C2[CH]C=CN2c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.282
- 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 · 17414791