Molecule card · MolClass #26385
843217
843217: 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
- 843217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26385
- InChIKey
- GGGQLYRZTLPUSE-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C(C#N)=C(c1ccccc1)n3cnnc23
- Standard InChI
- InChI=1S/C13H9N5O/c1-17-12(19)10(7-14)11(9-5-3-2-4-6-9)18-8-15-16-13(17)18/h2-6,8H,1H3
- Stored Murcko scaffold
- n1nc2nccc(-c3ccccc3)n2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.643
- 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 · 843217