Molecule card · MolClass #6956
20861-99-8
20861-99-8: 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
- 6956
- InChIKey
- LAGFFQGUWPDQNH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2cc(ccc2(c1))C3CO3
- Standard InChI
- InChI=1S/C12H10O/c1-2-4-10-7-11(12-8-13-12)6-5-9(10)3-1/h1-7,12H,8H2
- Stored Murcko scaffold
- O1CC1c2ccc3ccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.889
- 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 · 20861-99-8