Molecule card · MolClass #27596
56322652
56322652: 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
- 56322652Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27596
- InChIKey
- YYGWINQHPKCLEF-UHFFFAOYSA-N
- Canonical SMILES
- COC=2c4nccc3c1ccccc1n(C(=O)C=2(OC(C)=O))c34
- Standard InChI
- InChI=1S/C17H12N2O4/c1-9(20)23-16-15(22-2)13-14-11(7-8-18-13)10-5-3-4-6-12(10)19(14)17(16)21/h3-8H,1-2H3
- Stored Murcko scaffold
- n1ccc2c3ccccc3n4[CH]C=Cc1c24
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.515
- 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 · 56322652