Molecule card · MolClass #6812
66842-42-0
66842-42-0: 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
- 6812
- InChIKey
- UUVMDMQWVGMBQX-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c1ccccc1c(C2CO2)c4ccccc34
- Standard InChI
- InChI=1S/C17H14O/c1-11-12-6-2-4-8-14(12)17(16-10-18-16)15-9-5-3-7-13(11)15/h2-9,16H,10H2,1H3
- Stored Murcko scaffold
- O1CC1c2c3ccccc3cc4ccccc42
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.
- 61695-73-6#7191
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.592
- 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 · 66842-42-0