Molecule card · MolClass #35461
3712552
3712552: 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
- 3712552Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35461
- InChIKey
- UUWZOQXUWZGPCZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(CS(=O)(=O)c1ccccc1)NC(=O)NC3(c2ccccc2)
- Standard InChI
- InChI=1S/C20H20N2O5S/c1-2-27-19(23)17-16(13-28(25,26)15-11-7-4-8-12-15)21-20(24)22-18(17)14-9-5-3-6-10-14/h3-12,18H,2,13H2,1H3,(H2,21,22,24)
- Stored Murcko scaffold
- S(c1ccccc1)CC2=CC(N[CH]N2)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
- 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
- 109.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.829
- 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 · 3712552