Molecule card · MolClass #11906
3054032
3054032: 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
- 11906
- InChIKey
- MGFYJNMOZGSGMU-RMKNXTFCSA-N
- Canonical SMILES
- COc2cc(CC=Cc1ccccc1)c(cc2(O))OC
- Standard InChI
- InChI=1S/C17H18O3/c1-19-16-12-15(18)17(20-2)11-14(16)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,18H,10H2,1-2H3/b9-6+
- Stored Murcko scaffold
- c1ccc(cc1)C=CCc2ccccc2
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.
- VIOLASTYRENE#2154
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.192
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3054032