Structure of molecule 2168

Molecule card · MolClass #2168

OBLIQUIN

OBLIQUIN: 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
OBLIQUINCompound accumulation in C. elegans · compound_name
MolClass ID
2168
InChIKey
DUECABXXAMFFBH-CYBMUJFWSA-N
Canonical SMILES
C=C(C)C1COc2cc3OC(=O)C=Cc3(cc2(O1))
Standard InChI
InChI=1S/C14H12O4/c1-8(2)13-7-16-11-6-10-9(5-12(11)17-13)3-4-14(15)18-10/h3-6,13H,1,7H2,2H3/t13-/m1/s1
Stored Murcko scaffold
O1[CH]C=Cc2cc3OCCOc3cc12

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
44.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
244.243 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.695
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 accumulation in C. elegans

    Dataset #4 · -11.0264162358637

  • BetaCell Transdifferentiation

    Dataset #11 · 2060161