Molecule card · MolClass #32609
859586
859586: 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
- 859586Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32609
- InChIKey
- NJUQHCNCNLCKPX-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nnnc1SCc2c(F)cccc2(F)
- Standard InChI
- InChI=1S/C9H8F2N4S/c1-15-9(12-13-14-15)16-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SCc2ccccc2
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.
- 17406883#46260
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.729
- 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 · 859586