Molecule card · MolClass #27341
24810211
24810211: 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
- 24810211Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27341
- InChIKey
- LYIKBUAPPOPDJZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn3c1ccc(F)cc1c2nnc(NN)nc23
- Standard InChI
- InChI=1S/C13H15FN6/c1-2-3-6-20-10-5-4-8(14)7-9(10)11-12(20)16-13(17-15)19-18-11/h4-5,7H,2-3,6,15H2,1H3,(H,16,17,19)
- Stored Murcko scaffold
- n1nc2c(nc1)[nH]c3ccccc23
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.522
- 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 · 24810211