Molecule card · MolClass #4810

78967-07-4

78967-07-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4810
InChIKey: DJEIHHYCDCTAAH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3noc(CC(=O)O)c3(c2ccc(cc2)OC)
Standard InChI: InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)
Stored Murcko scaffold: n1occ(-c2ccccc2)c1-c3ccccc3

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.

VALDECOXIB#2264

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.727; 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 · 78967-07-4
Ames Categorization
Dataset #6 · 78967-07-4