Molecule card · MolClass #25703
26725623
26725623: 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
- 26725623Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25703
- InChIKey
- UQQQJWXRTOIWPI-UTCJRWHESA-N
- Canonical SMILES
- COC(O)=CC1=Nc2nnc(C)n2(C1(=O))
- Standard InChI
- InChI=1S/C8H8N4O3/c1-4-10-11-8-9-5(3-6(13)15-2)7(14)12(4)8/h3,13H,1-2H3/b6-3-
- Stored Murcko scaffold
- n1nc2nccn2c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.44
- 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 · 26725623