Molecule card · MolClass #38059
845746
845746: 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
- 845746Mitochondrial Fusion · compound_name
- MolClass ID
- 38059
- InChIKey
- YPIZITNNUSTRMY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=CC(=O)N=C1N2(C=CS1)
- Standard InChI
- InChI=1S/C8H6N2O3S/c1-13-7(12)5-4-6(11)9-8-10(5)2-3-14-8/h2-4H,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2C=CSC12
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.
- 7967459#25797
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
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.311
- 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 · 845746