Molecule card · MolClass #42112
14731924
14731924: 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
- 14731924Mitochondrial Fusion · compound_name
- MolClass ID
- 42112
- InChIKey
- BDOAUTCNEOWPNR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C2=Nc3ccsc3(C(=O)O2)
- Standard InChI
- InChI=1S/C13H9NO2S/c1-8-2-4-9(5-3-8)12-14-10-6-7-17-11(10)13(15)16-12/h2-7H,1H3
- Stored Murcko scaffold
- N1=C(O[CH]c2sccc12)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.831
- 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 · 14731924