Molecule card · MolClass #2886

73536-69-3

73536-69-3: 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

MolClass ID: 2886
InChIKey: JMZOMFYRADAWOG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2cc(OC)c1OCOc1c2c4c(cc(OC)c3OCOc34)C(=O)OC
Standard InChI: InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
Stored Murcko scaffold: O1c2cccc(c2OC1)-c3cccc4OCOc43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.91; 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.

Toxicity Benchmark
Dataset #5 · 73536-69-3
Ames Categorization
Dataset #6 · 73536-69-3