Molecule card · MolClass #13806
3011535
3011535: 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
- 13806
- InChIKey
- RXJXFVXIDAILKB-XVNBXDOJSA-N
- Canonical SMILES
- COCOc3cc(ccc3(C(=O)C=Cc1ccc2OCOc2(c1)))OC
- Standard InChI
- InChI=1S/C19H18O6/c1-21-11-23-18-10-14(22-2)5-6-15(18)16(20)7-3-13-4-8-17-19(9-13)25-12-24-17/h3-10H,11-12H2,1-2H3/b7-3+
- Stored Murcko scaffold
- O1c2ccc(C=C[CH]c3ccccc3)cc2OC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.114
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3011535