Molecule card · MolClass #27536
24825003
24825003: 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
- 24825003Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27536
- InChIKey
- UUKUAOFWZRKMLE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c1OC(=O)Sc1c(c(O)c2Br)Br
- Standard InChI
- InChI=1S/C8H4Br2O3S/c1-2-3(9)5(11)4(10)7-6(2)13-8(12)14-7/h11H,1H3
- Stored Murcko scaffold
- O1[CH]Sc2ccccc12
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.
- 17513030#47611
- Oc1ccc2SC(=O)Oc2c1#151954
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.989 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.17
- 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 · 24825003