Molecule card · MolClass #14669
2068447
2068447: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4244982Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 14669
- InChIKey
- AIQYAGCWQZIFBM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)n3ncc2c(O)ncnc23
- Standard InChI
- InChI=1S/C13H12N4O/c1-8-3-4-11(9(2)5-8)17-12-10(6-16-17)13(18)15-7-14-12/h3-7H,1-2H3,(H,14,15,18)
- Stored Murcko scaffold
- n1cnc2c(c1)cnn2-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.821
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2068447
Antifungal Pump Inhibitors
Dataset #18 · 4244982