Molecule card · MolClass #28646
22400410
22400410: 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
- 22400410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28646
- InChIKey
- AHXUSNGOCGBQSJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)C(C(=O)Nc1ccsc1(C(=O)OC))=C(O)c2ccccc23
- Standard InChI
- InChI=1S/C18H16N2O5S/c1-3-20-12-7-5-4-6-10(12)14(21)13(17(20)23)16(22)19-11-8-9-26-15(11)18(24)25-2/h4-9,21H,3H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1cc([CH]Nc2cscc2)cc3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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 · 22400410