Molecule card · MolClass #8902
327-97-9
327-97-9: 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
- 8902
- InChIKey
- CWVRJTMFETXNAD-JUHZACGLSA-N
- Canonical SMILES
- O=C(C=Cc1ccc(O)c(O)c1)OC2CC(O)(CC(O)C2(O))C(O)=O
- Standard InChI
- InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)C2CCCCC2
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.
- 327-97-9#3063
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 164.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.33
- 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.
Ames Categorization
Dataset #6 · 327-97-9
Auto-fluorescence Prediction
Dataset #13 · 3173763