Molecule card · MolClass #35246
14745121
14745121: 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
- 14745121Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35246
- InChIKey
- UDUOQIBXCLKBGF-AUWJEWJLSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=C3C(=O)N(Nc2ncc(cc2Cl)C(F)(F)F)C(=S)S3
- Standard InChI
- InChI=1S/C18H14ClF3N4OS2/c1-25(2)12-5-3-10(4-6-12)7-14-16(27)26(17(28)29-14)24-15-13(19)8-11(9-23-15)18(20,21)22/h3-9H,1-2H3,(H,23,24)/b14-7-
- Stored Murcko scaffold
- n1ccccc1NN2[CH]SC(=Cc3ccccc3)[CH]2
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.
- 16953239#51337
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.911 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.219
- 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 · 14745121