Molecule card · MolClass #46203
17515089
17515089: 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
- 17515089Mitochondrial Fusion · compound_name
- MolClass ID
- 46203
- InChIKey
- PDLJHTDPXHISGM-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ncnc(c1[N+](=O)[O-])Sc2ccccc2
- Standard InChI
- InChI=1S/C10H8N4O2S/c11-9-8(14(15)16)10(13-6-12-9)17-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13)
- Stored Murcko scaffold
- n1cnc(Sc2ccccc2)cc1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.674
- 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 · 17515089