Molecule card · MolClass #28277
859494
859494: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 859494Antifungal Pump Inhibitors · compound_name859494Mitochondrial Fusion · compound_name
- MolClass ID
- 28277
- InChIKey
- ZMIZXGVDFPIQMT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2CC(C(=O)OC)=C1N(C(=O)CS1)C=2(N)
- Standard InChI
- InChI=1S/C12H14N2O5S/c1-3-19-12(17)6-4-7(11(16)18-2)10-14(9(6)13)8(15)5-20-10/h3-5,13H2,1-2H3
- Stored Murcko scaffold
- S1C2=CCC=CN2[CH]C1
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.
- 14741330#36584
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 124.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.263
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 859494
Mitochondrial Fusion
Dataset #19 · 859494