Structure of molecule 105

Molecule card · MolClass #105

LOPAC 00053

LOPAC 00053: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
AstaxanthinCompound induced Neuronal Stem Cell Differentiation · compound_name
11957460P.falciparum Sensitivity · compound_name
MolClass ID
105
InChIKey
RQWOHGAQECLWCJ-LGRNBLSQSA-N
Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O)C(=O)CC1(C)(C))C=CC=C(C)C=CC2=C(C)C(O)C(=O)CC2(C)(C)
Standard InChI
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16-,29-19+,30-20+
Stored Murcko scaffold
C(=CC=CC=CC=CC=CC1=CC[CH]CC1)C=CC=CC=CC=CC2=CC[CH]CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
74.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
596.84 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.156
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 · 109

  • P.falciparum Sensitivity

    Dataset #8 · 11957460