Molecule card · MolClass #12976

1917309

1917309: 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: 12976
InChIKey: GGWPDRLLYIRAAM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(cc1(C(=O)OC))c2ncc(o2)c3ccccc3
Standard InChI: InChI=1S/C19H15NO5/c1-23-18(21)14-9-8-13(10-15(14)19(22)24-2)17-20-11-16(25-17)12-6-4-3-5-7-12/h3-11H,1-2H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)-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.

1916847#12929
1917306#12975
1920362#13478
3573865#14541
3574190#14590

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.927; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917309