Molecule card · MolClass #33410
49718766
49718766: 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
- 49718766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33410
- InChIKey
- GWKXNHIAUDIRLE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)C(=O)CN2N=C(C)n3c4cccc(OC)c4(cc3(C2(=O)))
- Standard InChI
- InChI=1S/C22H26N4O5/c1-4-31-22(29)15-7-6-10-24(12-15)20(27)13-25-21(28)18-11-16-17(26(18)14(2)23-25)8-5-9-19(16)30-3/h5,8-9,11,15H,4,6-7,10,12-13H2,1-3H3
- Stored Murcko scaffold
- N1=Cn2c(cc3ccccc32)[CH]N1C[CH]N4CCCCC4
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
- 7
- 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
- 93.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.005
- 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 · 49718766