Molecule card · MolClass #28746
22406543
22406543: 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
- 22406543Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28746
- InChIKey
- ZRHVVRJSWMFJMC-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ccccc1)c2nc(N)c(C#N)c(CC#N)c2(C#N)
- Standard InChI
- InChI=1S/C16H12N6/c1-22(11-5-3-2-4-6-11)16-14(10-19)12(7-8-17)13(9-18)15(20)21-16/h2-6H,7H2,1H3,(H2,20,21)
- Stored Murcko scaffold
- n1ccccc1Nc2ccccc2
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 01078#774
- Flunixin meglumine#1362
- 1915717#12796
- 22412687#32553
- 24779923#33025
- 50086862#33523
- 17386234#34111
- 17505003#35103
- CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F#155176
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.168
- 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 · 22406543