Molecule card · MolClass #12877

1361563

1361563: 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: 12877
InChIKey: NSTOFPBKTLNURF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C(=O)c3coc2ccc(cc23)OCC(=O)O
Standard InChI: InChI=1S/C19H16O7/c1-23-11-3-5-16(24-2)14(7-11)19(22)15-9-26-17-6-4-12(8-13(15)17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)
Stored Murcko scaffold: o1cc([CH]c2ccccc2)c3ccccc13

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.

LOPAC 00166#214
Benzbromarone#1644
663373#10886
1952026#11468
124968897#25079
103534066#25237
863762#30905
47195331#32586
863447#39904
7974765#51990
Prestw-409#78037
CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(F)cc3)c21#151071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.663; 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.

Xenopus Actin Polymerization
Dataset #12 · 1361563