Structure of molecule 8038

Molecule card · MolClass #8038

52819-96-2

52819-96-2: 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
8038
InChIKey
GYNOTJLCULOEIM-BYTGAFBZSA-N
Canonical SMILES
COc4cc2OC1OC=CC1c2c5OC(=O)C=3C(=O)CC(O)C=3c45
Standard InChI
InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3/t6?,7-,17?/m0/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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.274 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.455
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.

  • Ames Categorization

    Dataset #6 · 52819-96-2