Molecule card · MolClass #33770
3711205
3711205: 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
- 3711205Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33770
- InChIKey
- PWAANLGNWLQFAR-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCCN2C(C)=NC(=O)C(c1ccccc1)=C2(C)
- Standard InChI
- InChI=1S/C18H22N2O3/c1-4-23-16(21)11-8-12-20-13(2)17(18(22)19-14(20)3)15-9-6-5-7-10-15/h5-7,9-10H,4,8,11-12H2,1-3H3
- Stored Murcko scaffold
- N1=CNC=C([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.
- 14742544#51451
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.611
- 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 · 3711205