Molecule card · MolClass #2303
.
.: 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
- Imported compound names
- .Compound accumulation in C. elegans · compound_name
- MolClass ID
- 2303
- InChIKey
- GKPNPQODFXMCGO-LIRRHRJNSA-N
- Canonical SMILES
- COc1cc(OC)c2CC(O)C(Oc2(c1))c3ccc(OC)c(c3)OC
- Standard InChI
- InChI=1S/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3/t14-,19-/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2CCC1c3ccccc3
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.
- LOPAC 00753#185
- Epicatechin-(-)#1407
- EPIAFZELECHIN TRIMETHYL ETHER#2189
- 8-IODOCATECHIN TETRAMETHYL ETHER#2311
- COc1ccc(cc1)C1Oc2cc(OC)cc(OC)c2CC1O#151902
- O.OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1#155459
- OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)cc1#155613
- Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2#155617
- Oc1ccc2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2#155618
- COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2#155620
- COc1ccc(C2Oc3c(I)c(OC)cc(OC)c3CC2O)cc1OC#155643
- CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2#155986
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
- 66.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.316
- 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.
Compound accumulation in C. elegans
Dataset #4 · -8.2440515221373