Molecule card · MolClass #7226
94339-55-6
94339-55-6: 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
- 7226
- InChIKey
- CKLFVNJOVKIITI-UHFFFAOYSA-N
- Canonical SMILES
- OC5CC=Cc1c5(cc2ccc3cccc4ccc1c2c34)
- Standard InChI
- InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1-5,7-11,18,21H,6H2
- Stored Murcko scaffold
- c1cc2ccc3cc4c(C=CCC4)c5ccc(c1)c2c35
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.
- 94339-56-7#3040
- 99346-47-1#4636
- 17573-23-8#5538
- 60657-25-2#7160
- 57404-88-3#7943
- 132742-03-1#8164
- 132742-04-2#8278
- 97576-08-4#9064
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.097
- 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 · 94339-55-6
Ames Categorization
Dataset #6 · 94339-55-6