Molecule card · MolClass #33862
3715689
3715689: 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
- 3715689Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33862
- InChIKey
- ZQYJGNUTJXLKHQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3ccc(COc2ncnc1c2(cc(cc1Cl)Cl))o3
- Standard InChI
- InChI=1S/C15H10Cl2N2O4/c1-21-15(20)12-3-2-9(23-12)6-22-14-10-4-8(16)5-11(17)13(10)18-7-19-14/h2-5,7H,6H2,1H3
- Stored Murcko scaffold
- n1cnc2ccccc2c1OCc3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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 · 3715689