Molecule card · MolClass #34662
24807822
24807822: 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
- 24807822Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34662
- InChIKey
- FCBUSFHNSPOGGE-CNHKJKLMSA-N
- Canonical SMILES
- CC(=NNc1nc(N)cc(n1)Cl)c2ccc(F)cc2
- Standard InChI
- InChI=1S/C12H11ClFN5/c1-7(8-2-4-9(14)5-3-8)18-19-12-16-10(13)6-11(15)17-12/h2-6H,1H3,(H3,15,16,17,19)/b18-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncccn2
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.
- 1948463#14777
- 1931501#17214
- 1933618#17338
- 1933881#17631
- Cc1cc(C)nc(NN=Cc2ccccc2O)n1#153306
- [O-][N+](=O)c1ccc(cc1)C(C)=NNc1nc(C)cc(C)n1#153328
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.701 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.74
- 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 · 24807822