Molecule card · MolClass #13144

1918328

1918328: 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: 13144
InChIKey: CCKMVRFVSIWIPF-SRZZPIQSSA-N
Canonical SMILES: COc3cc4ccccc4(cc3(C(=O)NN=Cc1ccc2OCOc2(c1)))
Standard InChI: InChI=1S/C20H16N2O4/c1-24-18-10-15-5-3-2-4-14(15)9-16(18)20(23)22-21-11-13-6-7-17-19(8-13)26-12-25-17/h2-11H,12H2,1H3,(H,22,23)/b21-11+
Stored Murcko scaffold: N(=Cc1ccc2OCOc2c1)N[CH]c3ccc4ccccc4c3

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.

No other molecules currently have this stored scaffold.

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.796; 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 · 1918328