Molecule card · MolClass #35503
845689
845689: 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
- 845689Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35503
- InChIKey
- CSCXJQBZFVHUER-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c4cc1c(ccs1)n4(CC(=O)c2ccc3OCCOc3(c2))
- Standard InChI
- InChI=1S/C19H17NO5S/c1-2-23-19(22)14-10-18-13(5-8-26-18)20(14)11-15(21)12-3-4-16-17(9-12)25-7-6-24-16/h3-5,8-10H,2,6-7,11H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OCC1)[CH]Cn3ccc4sccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.951
- 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 · 845689