Molecule card · MolClass #2854
23077-88-5
23077-88-5: 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
- 2854
- InChIKey
- BYPUSJHQPRFYGB-UHFFFAOYSA-N
- Canonical SMILES
- OCCOc1cc(O)c2C(=O)C(O)=C(Oc2(c1))c3ccc(OCCO)c(c3)OCCO
- Standard InChI
- InChI=1S/C21H22O10/c22-3-6-28-13-10-14(25)18-17(11-13)31-21(20(27)19(18)26)12-1-2-15(29-7-4-23)16(9-12)30-8-5-24/h1-2,9-11,22-25,27H,3-8H2
- Stored Murcko scaffold
- O1c2ccccc2[CH]C=C1c3ccccc3
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 00653#69
- LOPAC 01016#598
- LOPAC 01061#672
- LOPAC 01047#708
- LOPAC 01176#924
- LOPAC 01174#951
- Acacetin#1354
- Chrysin#1903
- Kaempferol#1905
- 8,2'-DIMETHOXYFLAVONE#2077
- GENKWANIN#2087
- 3,8-DIMETHOXYFLAVONE#2088
- METHOXYVONE#2091
- 4'-METHOXYFLAVONE#2092
- IPRIFLAVONE#2145
- 7,8-DIHYDROXYFLAVONE#2208
- BAICALEIN#2233
- 5,2'-DIMETHOXYFLAVONE#2297
- FISETIN#2336
- 480-19-3#2732
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.924
- 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 · 23077-88-5