Molecule card · MolClass #46030
856813
856813: 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
- 856813Mitochondrial Fusion · compound_name
- MolClass ID
- 46030
- InChIKey
- YNXUOZQWIMSWGH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2C(=O)C(=COc2(c1))c3nc(C)cs3
- Standard InChI
- InChI=1S/C14H11NO3S/c1-8-7-19-14(15-8)11-6-18-12-5-9(17-2)3-4-10(12)13(11)16/h3-7H,1-2H3
- Stored Murcko scaffold
- n1ccsc1C2=COc3ccccc3[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 76.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.207
- 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 · 856813