Molecule card · MolClass #33522
3712072
3712072: 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
- 3712072Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33522
- InChIKey
- JDKUGFSKOBHFMC-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cnc3c(c1)Nc2ccccc2S3
- Standard InChI
- InChI=1S/C12H7F3N2S/c13-12(14,15)7-5-9-11(16-6-7)18-10-4-2-1-3-8(10)17-9/h1-6,17H
- Stored Murcko scaffold
- n1cccc2Nc3ccccc3Sc12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.548
- 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 · 3712072