Structure of molecule 4823

Molecule card · MolClass #4823

69231-25-0

69231-25-0: 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
4823
InChIKey
MILVVALDWMFUGH-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C=2C(=O)OC(C)C=2(c1ccccc1)
Standard InChI
InChI=1S/C13H12O4/c1-8-10(9-6-4-3-5-7-9)11(12(14)16-2)13(15)17-8/h3-8H,1-2H3
Stored Murcko scaffold
O1[CH]C=C(c2ccccc2)C1

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
52.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
232.232 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.253
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 · 69231-25-0