Molecule card · MolClass #33047
89853880
89853880: 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
- 89853880Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33047
- InChIKey
- GNVWAGHLTUOBJB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=CN(Cc1ccco1)S(=O)(=O)NC2(CC)
- Standard InChI
- InChI=1S/C13H18N2O5S/c1-3-12-11(13(16)19-4-2)9-15(21(17,18)14-12)8-10-6-5-7-20-10/h5-7,9,12,14H,3-4,8H2,1-2H3
- Stored Murcko scaffold
- o1cccc1CN2SNCC=C2
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
- 6
- 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
- 97.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.639
- 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 · 89853880