Molecule card · MolClass #26331
862421
862421: 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
- 862421Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26331
- InChIKey
- KWJREZUZKBYNBN-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc2C(Nn1cncn1)OC(=O)c2c3(OC)
- Standard InChI
- InChI=1S/C12H12N4O4/c1-18-8-4-3-7-9(10(8)19-2)12(17)20-11(7)15-16-6-13-5-14-16/h3-6,11,15H,1-2H3
- Stored Murcko scaffold
- n1cnn(c1)NC2O[CH]c3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.302
- 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 · 862421