Molecule card · MolClass #39609
22413101
22413101: 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
- 22413101Mitochondrial Fusion · compound_name
- MolClass ID
- 39609
- InChIKey
- JVOKFXMOTGUTFQ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccnc1Sc2ccc(cn2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H8N4O2S/c11-8-2-1-5-12-10(8)17-9-4-3-7(6-13-9)14(15)16/h1-6H,11H2
- Stored Murcko scaffold
- n1ccccc1Sc2ncccc2
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.
- SPB 07449#81416
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
- 0.966
- 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 · 22413101