Molecule card · MolClass #32665
4244980
4244980: 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
- 4244980Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32665
- InChIKey
- AXRAWEUDHRLNER-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(c1ccccc1Cl)c2C(=O)Oc3cc(N)n(n3)S(=O)(=O)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C20H14ClFN4O5S/c1-11-18(19(25-31-11)14-4-2-3-5-15(14)21)20(27)30-17-10-16(23)26(24-17)32(28,29)13-8-6-12(22)7-9-13/h2-10H,23H2,1H3
- Stored Murcko scaffold
- n1occ([CH]Oc2nn(Sc3ccccc3)cc2)c1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.867 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.521
- 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 · 4244980