Molecule card · MolClass #50362
17514752
17514752: 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
- 17514752Mitochondrial Fusion · compound_name
- MolClass ID
- 50362
- InChIKey
- UQWRSLMQKWKVDL-MSUUIHNZSA-N
- Canonical SMILES
- CCOC(=O)CN3c1ccccc1SC3(=NC(=O)c2ccc([N+](=O)[O-])s2)
- Standard InChI
- InChI=1S/C16H13N3O5S2/c1-2-24-14(20)9-18-10-5-3-4-6-11(10)26-16(18)17-15(21)12-7-8-13(25-12)19(22)23/h3-8H,2,9H2,1H3/b17-16-
- Stored Murcko scaffold
- N([CH]c1sccc1)=C2Sc3ccccc3N2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.275
- 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 · 17514752