Molecule card · MolClass #32950
14740040
14740040: 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
- 14740040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32950
- InChIKey
- PRYAIQIMLKCQCB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC1ON(C)C(=O)N1c2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H14Cl2N2O4/c1-3-20-12(18)7-11-17(13(19)16(2)21-11)10-5-4-8(14)6-9(10)15/h4-6,11H,3,7H2,1-2H3
- Stored Murcko scaffold
- [N]1OCN([CH]1)c2ccccc2
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
- 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
- 59.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.601
- 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 · 14740040