Molecule card · MolClass #618
LOPAC 00434
LOPAC 00434: 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
- Imported compound names
- IsoliquiritigeninCompound induced Neuronal Stem Cell Differentiation · compound_name638278P.falciparum Sensitivity · compound_name
- MolClass ID
- 618
- InChIKey
- DXDRHHKMWQZJHT-FPYGCLRLSA-N
- Canonical SMILES
- [H]C(=C([H])c1ccc(O)cc1)C(=O)c2ccc(O)cc2(O)
- Standard InChI
- InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=Cc2ccccc2
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.
- 2',beta-DIHYDROXYCHALCONE#2065
- FLAVOKAWAIN B#2078
- 4'-METHOXYCHALCONE#2082
- 4'-HYDROXYCHALCONE#2102
- ISOLIQUIRITIGENIN#2206
- 19337-19-0#2833
- 2403-27-2#3418
- 399-10-0#3447
- 102059-18-7#7592
- 20426-12-4#7665
- 1608-51-1#7748
- 399-10-0#7767
- 2403-27-2#7787
- 1774-66-9#7870
- 2657-25-2#7875
- 1030-27-9#8056
- 614-47-1#8144
- 959-23-9#8280
- 1152-48-3#8359
- 1222-98-6#8391
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.059
- 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 induced Neuronal Stem Cell Differentiation
Dataset #1 · 642
P.falciparum Sensitivity
Dataset #8 · 638278