Molecule card · MolClass #31062
49679805
49679805: 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
- 49679805Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31062
- InChIKey
- CXBCZYCSJBKKLT-UHFFFAOYSA-N
- Canonical SMILES
- NC=2N=C(N)N(c1ccc(F)c(c1)Cl)C(N=2)c3ccccc3C(F)(F)F
- Standard InChI
- InChI=1S/C16H12ClF4N5/c17-11-7-8(5-6-12(11)18)26-13(24-14(22)25-15(26)23)9-3-1-2-4-10(9)16(19,20)21/h1-7,13H,(H4,22,23,24,25)
- Stored Murcko scaffold
- N=1C=NC(c2ccccc2)N(C1)c3ccccc3
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.
- 3716774#38466
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
- 80 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.747 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.159
- 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 · 49679805