Molecule card · MolClass #13324

1919297

1919297: 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: 13324
InChIKey: LVVWFLKLTXIKCR-DPCVLPDWSA-N
Canonical SMILES: COc1cc(ccc1(O))C=Nc2cccc3c(cccc23)N=Cc4ccc(O)c(c4)OC
Standard InChI: InChI=1S/C26H22N2O4/c1-31-25-13-17(9-11-23(25)29)15-27-21-7-3-6-20-19(21)5-4-8-22(20)28-16-18-10-12-24(30)26(14-18)32-2/h3-16,29-30H,1-2H3/b27-15+,28-16+
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc3c(N=Cc4ccccc4)cccc23

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.

1914722#12616
1914769#13256

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.128; 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 · 1919297