Molecule card · MolClass #31289
24817732
24817732: 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
- 24817732Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31289
- InChIKey
- MPAUAEHICOXSQE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2CC(COc1ccccc1(C=O))ON=2
- Standard InChI
- InChI=1S/C14H15NO5/c1-2-18-14(17)12-7-11(20-15-12)9-19-13-6-4-3-5-10(13)8-16/h3-6,8,11H,2,7,9H2,1H3
- Stored Murcko scaffold
- N=1OC(COc2ccccc2)CC1
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
- 3
- 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
- 74.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.236
- 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 · 24817732