Molecule card · MolClass #29878
26727143
26727143: 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
- 26727143Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29878
- InChIKey
- FHLHPRATYFGOOC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1csc(n1)c2c(ccs2)Br
- Standard InChI
- InChI=1S/C10H8BrNO2S2/c1-2-14-10(13)7-5-16-9(12-7)8-6(11)3-4-15-8/h3-5H,2H2,1H3
- Stored Murcko scaffold
- n1ccsc1-c2sccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.665
- 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 · 26727143