Molecule card · MolClass #34421
49645222
49645222: 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
- 49645222Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34421
- InChIKey
- VUAJTZUMXHXMEC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c3ccccc3(NS(=O)(=O)c2cccc1nsnc12)
- Standard InChI
- InChI=1S/C13H9N3O4S2/c17-13(18)8-4-1-2-5-9(8)16-22(19,20)11-7-3-6-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)
- Stored Murcko scaffold
- n1snc2c1cccc2SNc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.946
- 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 · 49645222