Molecule card · MolClass #13006

1917453

1917453: 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: 13006
InChIKey: LKTNEXPODAWWFM-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(N=Nc2ccc(NC(=O)c1ccnn1(C))c(C)c2)
Standard InChI: InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)
Stored Murcko scaffold: N(=Nc1ccc(cc1)N[CH]c2ccn[nH]2)c3ccccc3

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.

AZM163#92180

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 71.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.979; 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 · 1917453