Structure of molecule 565

Molecule card · MolClass #565

LOPAC 00957

LOPAC 00957: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Retinoic acid p-hydroxyanilideCompound induced Neuronal Stem Cell Differentiation · compound_name
5288209P.falciparum Sensitivity · compound_name
103164483Liver Toxcicity · compound_name
MolClass ID
565
InChIKey
AKJHMTWEGVYYSE-FXILSDISSA-N
Canonical SMILES
CC(=CC=CC(C)=CC(=O)Nc1ccc(O)cc1)C=CC2=C(C)CCCC2(C)(C)
Standard InChI
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
Stored Murcko scaffold
C(=CC=C[CH]Nc1ccccc1)C=CC=CC2=CCCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
49.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
391.547 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.204
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 · 586

  • P.falciparum Sensitivity

    Dataset #8 · 5288209

  • Liver Toxcicity

    Dataset #17 · 103164483