Molecule card · MolClass #28748
17402372
17402372: 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
- 17402372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28748
- InChIKey
- HUEGORWPOHKSFJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nc(c2cc(c1nnc(o1)C(C)(C)C)sc23)C(F)(F)F
- Standard InChI
- InChI=1S/C13H13F3N4OS/c1-12(2,3)11-18-17-9(21-11)7-5-6-8(13(14,15)16)19-20(4)10(6)22-7/h5H,1-4H3
- Stored Murcko scaffold
- n1nc(oc1)-c2sc3[nH]ncc3c2
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
- 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
- 84.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.658
- 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 · 17402372