Molecule card · MolClass #26828
26662118
26662118: 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
- 26662118Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26828
- InChIKey
- HWRDQJNLGQTQJH-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CSC2=NC(NC(=O)N12)(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C8H5F6N3OS/c1-3-2-19-5-16-6(7(9,10)11,8(12,13)14)15-4(18)17(3)5/h2H,1H3,(H,15,18)
- Stored Murcko scaffold
- N1=C2SC=CN2[CH]NC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.86
- 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 · 26662118