Molecule card · MolClass #52323
863367
863367: 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
- 863367Mitochondrial Fusion · compound_name
- MolClass ID
- 52323
- InChIKey
- NZJYEHDRBBHUHM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC(=O)CSc2nc(C)nc1c3ccccc3(oc12)
- Standard InChI
- InChI=1S/C17H16N2O4S/c1-3-22-14(21)8-11(20)9-24-17-16-15(18-10(2)19-17)12-6-4-5-7-13(12)23-16/h4-7H,3,8-9H2,1-2H3
- Stored Murcko scaffold
- n1cnc2c(oc3ccccc32)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.27
- 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 · 863367