Molecule card · MolClass #5437

58209-98-6

58209-98-6: 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

MolClass ID: 5437
InChIKey: ZZMOOLUVABJQNC-UHFFFAOYSA-N
Canonical SMILES: COc4cc2OC1OC=CC1c2c5OC(=O)C=3C(=O)C(C(C=3c45)Cl)Cl
Standard InChI: InChI=1S/C17H10Cl2O6/c1-22-6-4-7-8(5-2-3-23-17(5)24-7)15-9(6)10-11(16(21)25-15)14(20)13(19)12(10)18/h2-5,12-13,17H,1H3
Stored Murcko scaffold: O1[CH]C=2[CH]CCC2c3ccc4OC5OC=CC5c4c13

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.164 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.773; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 58209-98-6