Molecule card · MolClass #45892
3715271
3715271: 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
- 3715271Mitochondrial Fusion · compound_name
- MolClass ID
- 45892
- InChIKey
- JNUPPPRPLARWNY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1cccnc1(O))c2ccc(Cl)s2
- Standard InChI
- InChI=1S/C12H8ClNO4S/c13-10-4-3-9(19-10)8(15)6-18-12(17)7-2-1-5-14-11(7)16/h1-5H,6H2,(H,14,16)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]c2sccc2
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
- 5
- 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
- 104.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.716 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.127
- 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 · 3715271