Molecule card · MolClass #1213
LOPAC 00257
LOPAC 00257: 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
- R(-)-Apocodeine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name23615947P.falciparum Sensitivity · compound_name
- MolClass ID
- 1213
- InChIKey
- DZUOQMBJJSBONO-UHFFFAOYSA-N
- Canonical SMILES
- [H]C24(Cc1ccc(OC)c(O)c1c3cccc(CCN2(C))c34)
- Standard InChI
- InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)-c3cccc4c3C(NCC4)C2
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 01342#628
- LOPAC 00266#770
- LOPAC 00270#896
- LOPAC 00267#1214
- LOPAC 00265#1217
- Boldine#1314
- R(-) Apomorphine hydrochloride hemihydrate#1322
- Isocorydine (+)#1459
- 3153-55-7#6628
- 3153-55-7#8781
- apomorphine_r#9261
- 907267#15401
- 850486#35883
- 7975757#37158
- Cl.COc1ccc2CC3N(C)CCc4cccc(c34)c2c1O#153716
- Cl.CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13#153720
- Br.CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13#153721
- Br.CCCN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c13#153722
- Br.Oc1ccc2CC3N(CCc4cccc(c34)c2c1O)CC=C#153725
- Cl.CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c13#154128
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.749
- 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 · 1259
P.falciparum Sensitivity
Dataset #8 · 23615947