Molecule card · MolClass #4056

42583-46-0

42583-46-0: 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: 4056
InChIKey: KHBXRZGALJGBPA-UHFFFAOYSA-N
Canonical SMILES: COc5cc3OC2OC1OC1C2c3c6OC(=O)C=4C(=O)CCC=4c56
Standard InChI: InChI=1S/C17H12O7/c1-20-7-4-8-11(12-14-17(23-14)24-16(12)21-8)13-10(7)5-2-3-6(18)9(5)15(19)22-13/h4,12,14,16-17H,2-3H2,1H3
Stored Murcko scaffold: O1[CH]C=2[CH]CCC2c3ccc4OC5OC6OC6C5c4c13

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.331; 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 · 42583-46-0