Molecule card · MolClass #36996
24787830
24787830: 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
- 24787830Mitochondrial Fusion · compound_name
- MolClass ID
- 36996
- InChIKey
- SOEBLASTXFRRJC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cc(cn1)[N+](=O)[O-])Nc2nccs2
- Standard InChI
- InChI=1S/C8H7N5O3S/c14-7(11-8-9-1-2-17-8)5-12-4-6(3-10-12)13(15)16/h1-4H,5H2,(H,9,11,14)
- Stored Murcko scaffold
- n1ccsc1N[CH]Cn2nccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.124
- 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 · 24787830