Molecule card · MolClass #27771
22412279
22412279: 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
- 22412279Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27771
- InChIKey
- JEWKNEZYMLZTMU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(c(nn1(C))C(=O)N2N=C(CC2(O)(C(F)F))C(F)F)Br
- Standard InChI
- InChI=1S/C11H11BrF4N4O2/c1-4-6(12)7(18-19(4)2)9(21)20-11(22,10(15)16)3-5(17-20)8(13)14/h8,10,22H,3H2,1-2H3
- Stored Murcko scaffold
- N1=CCCN1[CH]c2n[nH]cc2
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.
- 22413930#44128
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.128 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.631
- 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 · 22412279