Molecule card · MolClass #28803
87342025
87342025: 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
- 87342025Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28803
- InChIKey
- IIMAAARQCZIZOW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=CN(Cc1cccc(c1)c2ccc(nc2)Cl)S(=O)(=O)N(C)C3(C)
- Standard InChI
- InChI=1S/C20H22ClN3O4S/c1-4-28-20(25)18-13-24(29(26,27)23(3)14(18)2)12-15-6-5-7-16(10-15)17-8-9-19(21)22-11-17/h5-11,13-14H,4,12H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)-c2cccc(c2)CN3SNCC=C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.926 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.793
- 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 · 87342025