Molecule card · MolClass #34265
49732066
49732066: 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
- 49732066Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34265
- InChIKey
- KYXVZJYCLLDOEF-UHFFFAOYSA-N
- Canonical SMILES
- COCC1CCN(C1)C(=O)c4cc(COc2ccc(OC)c3ccccc23)on4
- Standard InChI
- InChI=1S/C22H24N2O5/c1-26-13-15-9-10-24(12-15)22(25)19-11-16(29-23-19)14-28-21-8-7-20(27-2)17-5-3-4-6-18(17)21/h3-8,11,15H,9-10,12-14H2,1-2H3
- Stored Murcko scaffold
- n1oc(cc1[CH]N2CCCC2)COc3cccc4ccccc34
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.215
- 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 · 49732066