Molecule card · MolClass #29478
7971839
7971839: 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
- 7971839Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29478
- InChIKey
- BFHQDOYRHNRBTO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cn2ccsc2(n1))c3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C13H9ClFN3OS/c14-9-2-1-3-10(15)11(9)12(19)16-6-8-7-18-4-5-20-13(18)17-8/h1-5,7H,6H2,(H,16,19)
- Stored Murcko scaffold
- n1c2sccn2cc1CN[CH]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.
- 1575843#15369
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 74.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.748 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.211
- 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 · 7971839