Molecule card · MolClass #31598
26728839
26728839: 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
- 26728839Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31598
- InChIKey
- YXYPHEWTYFWPMF-UHFFFAOYSA-N
- Canonical SMILES
- CCOC=2C(=O)C(=O)C=2(Nc1cccc(c1)Cl)
- Standard InChI
- InChI=1S/C12H10ClNO3/c1-2-17-12-9(10(15)11(12)16)14-8-5-3-4-7(13)6-8/h3-6,14H,2H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2=C[CH][CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.666 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.751
- 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 · 26728839