Molecule card · MolClass #33906
87342305
87342305: 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
- 87342305Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33906
- InChIKey
- MRKXNDIAVHCWQX-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=CN(Cc1ccco1)S(=O)(=O)N(C)C3(c2cccc(c2)OC)
- Standard InChI
- InChI=1S/C19H22N2O6S/c1-4-26-19(22)17-13-21(12-16-9-6-10-27-16)28(23,24)20(2)18(17)14-7-5-8-15(11-14)25-3/h5-11,13,18H,4,12H2,1-3H3
- Stored Murcko scaffold
- o1cccc1CN2SNC(C=C2)c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.055
- 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 · 87342305