Molecule card · MolClass #41500
24821458
24821458: 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
- 24821458Mitochondrial Fusion · compound_name
- MolClass ID
- 41500
- InChIKey
- VFYGUALKJCHLQJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNS(=O)(=O)c1ccccc1)C2CC(=NO2)c3cccnc3
- Standard InChI
- InChI=1S/C15H14N4O4S/c20-15(17-19-24(21,22)12-6-2-1-3-7-12)14-9-13(18-23-14)11-5-4-8-16-10-11/h1-8,10,14,19H,9H2,(H,17,20)
- Stored Murcko scaffold
- n1cccc(c1)C2=NOC([CH]NNSc3ccccc3)C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.803
- 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 · 24821458