Molecule card · MolClass #26842
47195744
47195744: 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
- 47195744Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26842
- InChIKey
- GDDRRTQDCBOYAK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN3c1ccc(cc1C2(OCCO2)C3(=O))Br
- Standard InChI
- InChI=1S/C12H10BrNO5/c13-7-1-2-9-8(5-7)12(18-3-4-19-12)11(17)14(9)6-10(15)16/h1-2,5H,3-4,6H2,(H,15,16)
- Stored Murcko scaffold
- [N]1[CH]C2(OCCO2)c3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.115 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.705
- 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 · 47195744