Molecule card · MolClass #34218
49719356
49719356: 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
- 49719356Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34218
- InChIKey
- XUARGMNQTNTEFF-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(nn1)c2ccc(s2)S(=O)(=O)NCC3CCN(CC3)Cc4cccc(F)c4
- Standard InChI
- InChI=1S/C21H23FN4O3S2/c22-17-3-1-2-16(12-17)14-26-10-8-15(9-11-26)13-23-31(28,29)21-7-5-19(30-21)18-4-6-20(27)25-24-18/h1-7,12,15,23H,8-11,13-14H2,(H,25,27)
- Stored Murcko scaffold
- n1nc(ccc1)-c2sc(SNCC3CCN(Cc4ccccc4)CC3)cc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.289
- 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 · 49719356