Molecule card · MolClass #6720
68302-57-8
68302-57-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49681589Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 6720
- InChIKey
- SGRYPYWGNKJSDL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc2Oc3nc(N)c(cc3(C(=O)c2(c1)))C(=O)O
- Standard InChI
- InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
- Stored Murcko scaffold
- n1cccc2[CH]c3ccccc3Oc12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.871
- 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.
Toxicity Benchmark
Dataset #5 · 68302-57-8
Ames Categorization
Dataset #6 · 68302-57-8
Antifungal Pump Inhibitors
Dataset #18 · 49681589