Molecule card · MolClass #38981
24815614
24815614: 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
- 24815614Mitochondrial Fusion · compound_name
- MolClass ID
- 38981
- InChIKey
- NVOAFTTYHWPYCA-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN=C(N(COC(=O)c1ccc(cc1)[N+](=O)[O-])C2(=O))SC
- Standard InChI
- InChI=1S/C13H12N4O5S/c1-8-11(18)16(13(23-2)15-14-8)7-22-12(19)9-3-5-10(6-4-9)17(20)21/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- N=1N=CN([CH]C1)CO[CH]c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.969
- 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 · 24815614