Molecule card · MolClass #48546
853208
853208: 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
- 853208Mitochondrial Fusion · compound_name
- MolClass ID
- 48546
- InChIKey
- NTJAHJNZTGHMTR-UHFFFAOYSA-N
- Canonical SMILES
- c1coc(c1)c4nnc3n4(nc(c2ccco2)s3)
- Standard InChI
- InChI=1S/C11H6N4O2S/c1-3-7(16-5-1)9-12-13-11-15(9)14-10(18-11)8-4-2-6-17-8/h1-6H
- Stored Murcko scaffold
- n1nc(-c2occc2)n3nc(sc13)-c4occc4
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.
- 861648#42329
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 97.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.468
- 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 · 853208