Molecule card · MolClass #5406
90811-87-3
90811-87-3: 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
- 5406
- InChIKey
- DKMFEJXHIMRYAL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(cc1)Oc2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H16O2/c22-21(18-7-3-1-4-8-18)16-13-17-11-14-20(15-12-17)23-19-9-5-2-6-10-19/h1-16H
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(C=C[CH]c3ccccc3)cc2
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
- 1
- 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
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.329
- 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 · 90811-87-3