Molecule card · MolClass #34331
49680539
49680539: 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
- 49680539Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34331
- InChIKey
- FQQBRCHGWQKNQX-CMDGGOBGSA-N
- Canonical SMILES
- COc2cccc(C=CC(=O)N1CC(C)OC(C)C1)c2(OC)
- Standard InChI
- InChI=1S/C17H23NO4/c1-12-10-18(11-13(2)22-12)16(19)9-8-14-6-5-7-15(20-3)17(14)21-4/h5-9,12-13H,10-11H2,1-4H3/b9-8+
- Stored Murcko scaffold
- O1CCN([CH]C=Cc2ccccc2)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.923
- 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 · 49680539