Molecule card · MolClass #12975

1917306

1917306: 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: 12975
InChIKey: VDABPEAYENTVRT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(cc1(C(=O)OC))c2ncc(o2)c3ccc(C)cc3
Standard InChI: InChI=1S/C20H17NO5/c1-12-4-6-13(7-5-12)17-11-21-18(26-17)14-8-9-15(19(22)24-2)16(10-14)20(23)25-3/h4-11H,1-3H3
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
1917309#12976
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: 351.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.097; 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 · 1917306