Molecule card · MolClass #31266
57266806
57266806: 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
- 57266806Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31266
- InChIKey
- FXAURJSAPIFOPX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1C=C(C=C(C1(=O))Cl)C(F)(F)F)NC2CCS(=O)(=O)C2
- Standard InChI
- InChI=1S/C12H12ClF3N2O4S/c13-9-3-7(12(14,15)16)4-18(11(9)20)5-10(19)17-8-1-2-23(21,22)6-8/h3-4,8H,1-2,5-6H2,(H,17,19)
- Stored Murcko scaffold
- S1CCC(N[CH]CN2C=CC=C[CH]2)C1
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
- 6
- 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
- 91.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.749 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.593
- 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 · 57266806