Molecule card · MolClass #33861
26730368
26730368: 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
- 26730368Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33861
- InChIKey
- SMKAVGHSLMSLLD-UHFFFAOYSA-N
- Canonical SMILES
- N=C(CC(=O)Nc1ccc(F)cc1(F))NOC(=O)c2cccs2
- Standard InChI
- InChI=1S/C14H11F2N3O3S/c15-8-3-4-10(9(16)6-8)18-13(20)7-12(17)19-22-14(21)11-2-1-5-23-11/h1-6H,7H2,(H2,17,19)(H,18,20)
- Stored Murcko scaffold
- O([CH]c1sccc1)N[CH]C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.169
- 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 · 26730368