Molecule card · MolClass #27809
24836247
24836247: 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
- 24836247Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27809
- InChIKey
- JKTQSJLNEDZVAK-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccccc1n2cnnc2S
- Standard InChI
- InChI=1S/C8H6FN3S/c9-6-3-1-2-4-7(6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.468
- 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 · 24836247