Molecule card · MolClass #942
LOPAC 00529
LOPAC 00529: 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
- IC 261Compound induced Neuronal Stem Cell Differentiation · compound_name5288600P.falciparum Sensitivity · compound_name
- MolClass ID
- 942
- InChIKey
- JBJYTZXCZDNOJW-JLHYYAGUSA-N
- Canonical SMILES
- COc3cc(OC)c(C=C2C(=O)Nc1ccccc12)c(c3)OC
- Standard InChI
- InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]Nc3ccccc23
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.
View all molecules with this scaffold →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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.846
- 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 · 975
P.falciparum Sensitivity
Dataset #8 · 5288600