Molecule card · MolClass #6946
216-48-8
216-48-8: 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
- 6946
- InChIKey
- HSKOKJQCYMCTGU-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)ccc3c5cccc4C=Cc(cc23)c45
- Standard InChI
- InChI=1S/C20H12/c1-2-6-16-13(4-1)10-11-17-18-7-3-5-14-8-9-15(20(14)18)12-19(16)17/h1-12H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c4cccc5C=Cc(cc23)c54
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
- 0
- 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
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.432
- 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 · 216-48-8
Ames Categorization
Dataset #6 · 216-48-8