Molecule card · MolClass #2756
87436-71-3
87436-71-3: 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
- MolClass ID
- 2756
- InChIKey
- PIJWXAWBCSBWTJ-UHFFFAOYSA-N
- Canonical SMILES
- OC4C=Cc2c(cc1c3ccccc3(ccc1c2Br))C4(O)
- Standard InChI
- InChI=1S/C18H13BrO2/c19-17-12-6-5-10-3-1-2-4-11(10)14(12)9-15-13(17)7-8-16(20)18(15)21/h1-9,16,18,20-21H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3cc4C=CCCc4cc32
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.
- 98601-02-6#3314
- 98601-01-5#4864
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.757
- 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 · 87436-71-3