Molecule card · MolClass #13219

1918639

1918639: 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: 13219
InChIKey: OCUTXXVGUXRQKL-DARPEHSRSA-N
Canonical SMILES: CN(C)C3CC(N=C2CCCN2(Cc1ccccc1))c4ccccc4(N3)
Standard InChI: InChI=1S/C22H24N4/c1-25(2)22-15-20(18-11-6-7-12-19(18)23-22)24-21-13-8-14-26(21)16-17-9-4-3-5-10-17/h3-7,9-12,15H,8,13-14,16H2,1-2H3/b24-21+
Stored Murcko scaffold: n1ccc(N=C2N(Cc3ccccc3)CCC2)c4ccccc14

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.804; 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 · 1918639