Molecule card · MolClass #26742
49665920
49665920: 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
- 49665920Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26742
- InChIKey
- FGNSWJKEPNMUBK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn3cnnc3(c(C)c2(Cc1c(F)cccc1Cl))
- Standard InChI
- InChI=1S/C14H12ClFN4/c1-8-10(6-11-12(15)4-3-5-13(11)16)9(2)19-20-7-17-18-14(8)20/h3-5,7H,6H2,1-2H3
- Stored Murcko scaffold
- n1nc2cc(cnn2c1)Cc3ccccc3
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
- 3
- 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
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.724 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.409
- 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 · 49665920