Molecule card · MolClass #28873
47196185
47196185: 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
- 47196185Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28873
- InChIKey
- NESLCWYSRITRCH-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)N(C=C1Br)c2cc(c(O)c(c2)Br)Br
- Standard InChI
- InChI=1S/C10H5Br3N2O3/c11-5-1-4(2-6(12)8(5)16)15-3-7(13)9(17)14-10(15)18/h1-3,16H,(H,14,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]N[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 440.869 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.776
- 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 · 47196185