Molecule card · MolClass #7434
86711-50-4
86711-50-4: 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
- 7434
- InChIKey
- RUWHCWOSBZLDPK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)C4OC4(c2ccc(cc2)Oc3ccccc3)
- Standard InChI
- InChI=1S/C21H16O3/c22-19(15-7-3-1-4-8-15)21-20(24-21)16-11-13-18(14-12-16)23-17-9-5-2-6-10-17/h1-14,20-21H
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)C3OC3[CH]c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.568
- 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 · 86711-50-4