Molecule card · MolClass #30314
17410501
17410501: 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
- 17410501Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30314
- InChIKey
- WYIJLEQFAWCCIN-MYYYXRDXSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(CSc3nccn3(c2ncc(cc2Cl)C(F)(F)F))=NO
- Standard InChI
- InChI=1S/C18H14ClF3N4OS/c1-11-2-4-12(5-3-11)15(25-27)10-28-17-23-6-7-26(17)16-14(19)8-13(9-24-16)18(20,21)22/h2-9,27H,10H2,1H3/b25-15-
- Stored Murcko scaffold
- n1ccn(c1SC[CH]c2ccccc2)-c3ncccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.845 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.383
- 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 · 17410501