Molecule card · MolClass #49090
24825214
24825214: 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
- 24825214Mitochondrial Fusion · compound_name
- MolClass ID
- 49090
- InChIKey
- UNAXXAIHSRYAKD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccccn3
- Standard InChI
- InChI=1S/C16H12N4O3S/c1-10-8-11(5-6-14(10)20(22)23)15(21)19-16-18-13(9-24-16)12-4-2-3-7-17-12/h2-9H,1H3,(H,18,19,21)
- Stored Murcko scaffold
- n1ccccc1-c2nc(sc2)N[CH]c3ccccc3
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.
- 24827149#49059
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
- 126.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.784
- 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 · 24825214