Molecule card · MolClass #2283

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

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: .Compound accumulation in C. elegans · compound_name
MolClass ID: 2283
InChIKey: LEAHDFVHXYMBIQ-UHFFFAOYSA-N
Canonical SMILES: COc2ccc1cc3c4cc(OC)c(cc4(cc[n+]3(cc1c2(OC))))OC
Standard InChI: InChI=1S/C21H20NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-12H,1-4H3/q+1
Stored Murcko scaffold: c1ccc2c[n+]3ccc4ccccc4c3cc2c1

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.253; 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 · -7.13403439206352