Molecule card · MolClass #8302

6795-23-9

6795-23-9: 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: 8302
InChIKey: MJBWDEQAUQTVKK-IAGOWNOFSA-N
Canonical SMILES: COc4cc2OC1OC=CC1(O)c2c5OC(=O)C=3C(=O)CCC=3c45
Standard InChI: InChI=1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.528; 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.

Ames Categorization
Dataset #6 · 6795-23-9