Molecule card · MolClass #29899
47199191
47199191: 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
- 47199191Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29899
- InChIKey
- GWHZWPHANZRJDN-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc2cc3ccccc3(cc2(nc1(O)))
- Standard InChI
- InChI=1S/C12H9N3O/c13-11-12(16)15-10-6-8-4-2-1-3-7(8)5-9(10)14-11/h1-6H,(H2,13,14)(H,15,16)
- Stored Murcko scaffold
- n1ccnc2cc3ccccc3cc12
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.
- 24815280#45859
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 47199191