Structure of molecule 5394

Molecule card · MolClass #5394

7220-81-7

7220-81-7: 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
5394
InChIKey
WWSYXEZEXMQWHT-UHFFFAOYSA-N
Canonical SMILES
COc4cc2OC1OCCC1c2c5OC(=O)C=3C(=O)CCC=3c45
Standard InChI
InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3
Stored Murcko scaffold
O1[CH]C=2[CH]CCC2c3ccc4OC5OCCC5c4c13

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
314.29 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.878
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 · 7220-81-7