Molecule card · MolClass #31319
24805759
24805759: 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
- 24805759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31319
- InChIKey
- VBRZURURURJURZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(C(C#N)c1ccccc1(F))n3ncnc3(n2)
- Standard InChI
- InChI=1S/C14H10FN5/c1-9-6-13(20-14(19-9)17-8-18-20)11(7-16)10-4-2-3-5-12(10)15/h2-6,8,11H,1H3
- Stored Murcko scaffold
- n1cnn2c1nccc2Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.452
- 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 · 24805759