Molecule card · MolClass #12929

1916847

1916847: 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: 12929
InChIKey: RTPUFTQNWMZXBZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cnc(o2)c3ccc(C(=O)OC)c(c3)C(=O)OC
Standard InChI: InChI=1S/C20H17NO6/c1-24-14-7-4-12(5-8-14)17-11-21-18(27-17)13-6-9-15(19(22)25-2)16(10-13)20(23)26-3/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.

1917306#12975
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.842; 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 · 1916847