Molecule card · MolClass #5526
3416-21-5
3416-21-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5526
- InChIKey
- LFYCWMXAEDCADG-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc5cc3c1ccccc1C2OC2c3c6CCc4c56
- Standard InChI
- InChI=1S/C21H16O/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20-21(22-20)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-21H,8-9H2,1H3
- Stored Murcko scaffold
- O1C2c3ccccc3-c4cc5cccc6c5c(c4C12)CC6
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.381
- 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 · 3416-21-5
Ames Categorization
Dataset #6 · 3416-21-5