Molecule card · MolClass #17914
1177758
1177758: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22412786Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 17914
- InChIKey
- KNWNKJAGMRHATC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(NC(C)=O)sc2c(O)c(cc(c12)Br)Br
- Standard InChI
- InChI=1S/C13H11Br2NO4S/c1-3-20-13(19)9-8-6(14)4-7(15)10(18)11(8)21-12(9)16-5(2)17/h4,18H,3H2,1-2H3,(H,16,17)
- Stored Murcko scaffold
- s1ccc2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.104 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.182
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1177758
Antifungal Pump Inhibitors
Dataset #18 · 22412786