Molecule card · MolClass #34439
49827413
49827413: 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
- 49827413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34439
- InChIKey
- CAZXJOCVPHECCB-WJDWOHSUSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)NN=C(C)c2ccncc2
- Standard InChI
- InChI=1S/C14H15N3O3S/c1-11(12-7-9-15-10-8-12)16-17-21(18,19)14-5-3-13(20-2)4-6-14/h3-10,17H,1-2H3/b16-11-
- Stored Murcko scaffold
- n1ccc(C=NNSc2ccccc2)cc1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.666
- 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 · 49827413