Molecule card · MolClass #32021
26667239
26667239: 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
- 26667239Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32021
- InChIKey
- ADWROWZTLWMSGW-LMEHAKNHSA-N
- Canonical SMILES
- C=CCN1C(=O)C(=CC(=O)O)SC1(=NNC(=O)OC(C)(C)C)
- Standard InChI
- InChI=1S/C13H17N3O5S/c1-5-6-16-10(19)8(7-9(17)18)22-11(16)14-15-12(20)21-13(2,3)4/h5,7H,1,6H2,2-4H3,(H,15,20)(H,17,18)/b8-7-,14-11+
- Stored Murcko scaffold
- n1cscc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- 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
- 133.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.933
- 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 · 26667239