Molecule card · MolClass #34458
49822805
49822805: 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
- 49822805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34458
- InChIKey
- PHSAYEKNKOXZKS-ATVHPVEESA-N
- Canonical SMILES
- CC(=O)NC(=Cc1ccccc1)C(=O)OCc2ccccc2
- Standard InChI
- InChI=1S/C18H17NO3/c1-14(20)19-17(12-15-8-4-2-5-9-15)18(21)22-13-16-10-6-3-7-11-16/h2-12H,13H2,1H3,(H,19,20)/b17-12-
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.519
- 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 · 49822805