Molecule card · MolClass #6473
NOCAS_M27
NOCAS_M27: 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
- 6473
- InChIKey
- RRKIIWROEQLDQF-UHFFFAOYSA-N
- Canonical SMILES
- OC3C=C5c2ccc1ccccc1c2c4cccc(C3(O))c45
- Standard InChI
- InChI=1S/C20H14O2/c21-17-10-16-13-9-8-11-4-1-2-5-12(11)18(13)14-6-3-7-15(19(14)16)20(17)22/h1-10,17,20-22H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3C4=CCCc5cccc(-c23)c45
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.469
- 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 · NOCAS_M27
Ames Categorization
Dataset #6 · 151258-40-1