Molecule card · MolClass #45714
4258979
4258979: 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
- 4258979Mitochondrial Fusion · compound_name
- MolClass ID
- 45714
- InChIKey
- RAUXZORLYBTZAF-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CCC2C(=O)N(C(=O)C2(C1))c3nc(C(C)=O)c(C)s3
- Standard InChI
- InChI=1S/C15H16N2O3S/c1-7-4-5-10-11(6-7)14(20)17(13(10)19)15-16-12(8(2)18)9(3)21-15/h4,10-11H,5-6H2,1-3H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]C3CC=CCC3[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.292
- 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 · 4258979