Molecule card · MolClass #50848
17416315
17416315: 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
- 17416315Mitochondrial Fusion · compound_name
- MolClass ID
- 50848
- InChIKey
- VNAQYIQTGPDVPX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)SCC(=O)ON=C(N)c2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N3O4S/c1-11-5-7-14(8-6-11)24-10-15(20)23-18-16(17)12-3-2-4-13(9-12)19(21)22/h2-9H,10H2,1H3,(H2,17,18)
- Stored Murcko scaffold
- N(O[CH]CSc1ccccc1)=Cc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.224
- 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 · 17416315