Molecule card · MolClass #30666
26728747
26728747: 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
- 26728747Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30666
- InChIKey
- KUXIQPWVCLUUBN-UDWIEESQSA-N
- Canonical SMILES
- O=C(NC(=O)c1c(F)cccc1(F))ON=C2CCCc3occc23
- Standard InChI
- InChI=1S/C16H12F2N2O4/c17-10-3-1-4-11(18)14(10)15(21)19-16(22)24-20-12-5-2-6-13-9(12)7-8-23-13/h1,3-4,7-8H,2,5-6H2,(H,19,21,22)/b20-12+
- Stored Murcko scaffold
- N(O[CH]N[CH]c1ccccc1)=C2c3ccoc3CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.698
- 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 · 26728747