Molecule card · MolClass #28698
57262171
57262171: 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
- 57262171Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28698
- InChIKey
- YXGDPGQEOKIBEX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c1cccc(c1)S(=O)(=O)N2CCn3cccc3(C2(C))
- Standard InChI
- InChI=1S/C16H18N2O3S/c1-12-16-7-4-8-17(16)9-10-18(12)22(20,21)15-6-3-5-14(11-15)13(2)19/h3-8,11-12H,9-10H2,1-2H3
- Stored Murcko scaffold
- S(c1ccccc1)N2Cc3cccn3CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.288
- 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 · 57262171