Molecule card · MolClass #33025
24779923
24779923: 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
- 24779923Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33025
- InChIKey
- KYGVDGPFBCMLPB-UHFFFAOYSA-N
- Canonical SMILES
- N#CCc2c(C#N)c(N)nc(Nc1ccccc1)c2(C#N)
- Standard InChI
- InChI=1S/C15H10N6/c16-7-6-11-12(8-17)14(19)21-15(13(11)9-18)20-10-4-2-1-3-5-10/h1-5H,6H2,(H3,19,20,21)
- 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
- 22406543#28746
- 22412687#32553
- 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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.605
- 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 · 24779923