Molecule card · MolClass #3040
94339-56-7
94339-56-7: 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
- 3040
- InChIKey
- FATJNWZPDDTAJF-UHFFFAOYSA-N
- Canonical SMILES
- OC1C=Cc2c(C1)cc3ccc4cccc5ccc2c3c45
- Standard InChI
- InChI=1S/C20H14O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-10,16,21H,11H2
- 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.
- 99346-47-1#4636
- 17573-23-8#5538
- 60657-25-2#7160
- 94339-55-6#7226
- 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
- 4.886
- 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 · 94339-56-7
Ames Categorization
Dataset #6 · 94339-56-7