Molecule card · MolClass #34832
22412741
22412741: 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
- 22412741Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34832
- InChIKey
- YUFKRFBOVWWJRJ-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ncc(nc1(C#N))c2ccc3OCCOCCOCCOCCOc3(c2)
- Standard InChI
- InChI=1S/C20H20N4O5/c21-12-16-17(13-22)24-18(14-23-16)15-1-2-19-20(11-15)29-10-8-27-6-4-25-3-5-26-7-9-28-19/h1-2,11,14H,3-10H2
- Stored Murcko scaffold
- n1ccnc(c1)-c2ccc3OCCOCCOCCOCCOc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.047
- 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 · 22412741