Molecule card · MolClass #34440
49826742
49826742: 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
- 49826742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34440
- InChIKey
- GTSBXXDMSSAJTI-UHFFFAOYSA-N
- Canonical SMILES
- CSCc1ccc(cc1)C(=O)NCCSc2ccc(cc2)Br
- Standard InChI
- InChI=1S/C17H18BrNOS2/c1-21-12-13-2-4-14(5-3-13)17(20)19-10-11-22-16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3,(H,19,20)
- Stored Murcko scaffold
- S(c1ccccc1)CCN[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.448
- 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 · 49826742