Molecule card · MolClass #33111
49670782
49670782: 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
- 49670782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33111
- InChIKey
- JUPYZUXLTSVBAR-RQZCQDPDSA-N
- Canonical SMILES
- COc2ccc(C=NN(C)C1=NCCN1)c(OC)c2(OC)
- Standard InChI
- InChI=1S/C14H20N4O3/c1-18(14-15-7-8-16-14)17-9-10-5-6-11(19-2)13(21-4)12(10)20-3/h5-6,9H,7-8H2,1-4H3,(H,15,16)/b17-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)NC2=NCCN2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.427
- 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 · 49670782