Molecule card · MolClass #13696

1922993

1922993: 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: 13696
InChIKey: NYLXNQHCXNOBQX-BUVRLJJBSA-N
Canonical SMILES: CCn2c4ccccc4(c1cc(ccc12)C=NNC(=O)c3ccccc3(C))
Standard InChI: InChI=1S/C23H21N3O/c1-3-26-21-11-7-6-10-19(21)20-14-17(12-13-22(20)26)15-24-25-23(27)18-9-5-4-8-16(18)2/h4-15H,3H2,1-2H3,(H,25,27)/b24-15+
Stored Murcko scaffold: N(=Cc1ccc2[nH]c3ccccc3c2c1)N[CH]c4ccccc4

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.

1919995#13429
17412949#51036

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: 46.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.586; 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 · 1922993