Molecule card · MolClass #31252
26732500
26732500: 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
- 26732500Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31252
- InChIKey
- UPAXSQGOHNYEOQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C(C(C)C)N2CCC(=C)c1cc(F)ccc1S2(=O)(=O)
- Standard InChI
- InChI=1S/C16H20FNO4S/c1-10(2)15(16(19)22-4)18-8-7-11(3)13-9-12(17)5-6-14(13)23(18,20)21/h5-6,9-10,15H,3,7-8H2,1-2,4H3
- Stored Murcko scaffold
- S1NCC[CH]c2ccccc12
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.682
- 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 · 26732500