Molecule card · MolClass #25034
4896-4994
4896-4994: 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
- 4896-4994Compound aggregation · compound_name
- MolClass ID
- 25034
- InChIKey
- PQUAXBXFGYTWLZ-PDGQHHTCSA-N
- Canonical SMILES
- CCOC(=O)c1ccc(cc1)c4ccc(C=C3C(=O)Nc2ccc(cc23)Br)o4
- Standard InChI
- InChI=1S/C22H16BrNO4/c1-2-27-22(26)14-5-3-13(4-6-14)20-10-8-16(28-20)12-18-17-11-15(23)7-9-19(17)24-21(18)25/h3-12H,2H2,1H3,(H,24,25)/b18-12-
- Stored Murcko scaffold
- o1c(ccc1-c2ccccc2)C=C3[CH]Nc4ccccc34
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.911
- 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 · 4896-4994