Molecule card · MolClass #34454
49825606
49825606: 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
- 49825606Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34454
- InChIKey
- ADYNFHYJFJTTRJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2)c3cccc(c3)Br
- Standard InChI
- InChI=1S/C18H14BrN3O3S/c19-14-5-3-4-13(12-14)18(23)21-15-7-9-16(10-8-15)26(24,25)22-17-6-1-2-11-20-17/h1-12H,(H,20,22)(H,21,23)
- Stored Murcko scaffold
- n1ccccc1NSc2ccc(cc2)N[CH]c3ccccc3
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
- 6
- 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
- 96.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.96
- 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 · 49825606