Molecule card · MolClass #35784
3712116
3712116: 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
- 3712116Mitochondrial Fusion · compound_name
- MolClass ID
- 35784
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)(C)C4=NN=C3N(N=C(SCC(O)=C(C#N)c1nc2ccccc2([nH]1))S3)C4(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SCC=Cc3nc4ccccc4[nH]3
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.
- 3712116#32163
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 180.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.457
- 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 · 3712116