Molecule card · MolClass #27647
47199303
47199303: 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
- 47199303Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27647
- InChIKey
- HYSASFYDLUOAEZ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)c2cnc3ncnc(O)c3(n2)
- Standard InChI
- InChI=1S/C12H8N4O2/c17-8-3-1-7(2-4-8)9-5-13-11-10(16-9)12(18)15-6-14-11/h1-6,17H,(H,13,14,15,18)
- Stored Murcko scaffold
- n1cnc2ncc(nc2c1)-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.
- LOPAC 00238#1113
- 3234852#10129
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.825
- 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 · 47199303