Molecule card · MolClass #34521
49826616
49826616: 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
- 49826616Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34521
- InChIKey
- SMQZPUFGBJIXNZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1ccc(cc1)Br)N2CCN(CC2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H19BrN2O3S2/c19-15-6-8-16(9-7-15)25-14-18(22)20-10-12-21(13-11-20)26(23,24)17-4-2-1-3-5-17/h1-9H,10-14H2
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN([CH]CSc3ccccc3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.301
- 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 · 49826616