Molecule card · MolClass #25026
8002-2154
8002-2154: 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
- 8002-2154Compound aggregation · compound_name
- MolClass ID
- 25026
- InChIKey
- IQWHSYJCRREXCG-YDZHTSKRSA-N
- Canonical SMILES
- O=C(NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)[N+](=O)[O-])c3cccc(c3)Br
- Standard InChI
- InChI=1S/C21H14BrN3O5/c22-17-5-1-3-15(11-17)20(26)24-23-13-14-7-9-19(10-8-14)30-21(27)16-4-2-6-18(12-16)25(28)29/h1-13H,(H,24,26)/b23-13+
- Stored Murcko scaffold
- N(=Cc1ccc(O[CH]c2ccccc2)cc1)N[CH]c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.186
- 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.
Compound aggregation
Dataset #16 · 8002-2154