Molecule card · MolClass #3263
17372-87-1
17372-87-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3263
- InChIKey
- AZXGXVQWEUFULR-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)c1ccccc1C3=C4C=C(C(=O)C(=C4(Oc2c3(cc(c(O)c2Br)Br)))Br)Br
- Standard InChI
- InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)
- Stored Murcko scaffold
- O1c2ccccc2=C(c3ccccc3)c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 647.889 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.241
- 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.
Toxicity Benchmark
Dataset #5 · 17372-87-1
Ames Categorization
Dataset #6 · 17372-87-1
Xenopus Actin Polymerization
Dataset #12 · 1003076