Molecule card · MolClass #32244
4265446
4265446: 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
- 4265446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32244
- InChIKey
- KSVBSBUYHUCSJA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1c2nc(C)c(C(C)=O)n2(O))Br
- Standard InChI
- InChI=1S/C13H13BrN2O3/c1-7-12(8(2)17)16(18)13(15-7)10-6-9(14)4-5-11(10)19-3/h4-6,18H,1-3H3
- Stored Murcko scaffold
- n1cc[nH]c1-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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.42
- 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 · 4265446