Molecule card · MolClass #6883
198-55-0
198-55-0: 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
- 6883
- InChIKey
- CSHWQDPOILHKBI-UHFFFAOYSA-N
- Canonical SMILES
- c1cc2cccc3c5cccc4cccc(c(c1)c23)c45
- Standard InChI
- InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
- Stored Murcko scaffold
- c1cc2cccc3c4cccc5cccc(c(c1)c23)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.
- 92072-09-8#7721
- 92072-10-1#8621
- 20589-63-3#8703
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
- 6.412
- 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 · 198-55-0
Ames Categorization
Dataset #6 · 198-55-0