Molecule card · MolClass #13638

1922513

1922513: 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: 13638
InChIKey: GQVZIQXHUKCTKJ-VCHYOVAHSA-N
Canonical SMILES: COc3ccc(C=NNC(=O)C2C1CCCCC12)c(c3)OC
Standard InChI: InChI=1S/C17H22N2O3/c1-21-12-8-7-11(15(9-12)22-2)10-18-19-17(20)16-13-5-3-4-6-14(13)16/h7-10,13-14,16H,3-6H2,1-2H3,(H,19,20)/b18-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C2C3CCCCC23

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.

1918454#13169
1922938#13682

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.991; 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 · 1922513