Molecule card · MolClass #12511

1913820

1913820: 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: 12511
InChIKey: ZBUNDMLMUOLECO-CIAFOILYSA-N
Canonical SMILES: CC(=NNC(=O)c1cc2ccccc2(cc1(O)))c3cccc(N)c3
Standard InChI: InChI=1S/C19H17N3O2/c1-12(13-7-4-8-16(20)9-13)21-22-19(24)17-10-14-5-2-3-6-15(14)11-18(17)23/h2-11,23H,20H2,1H3,(H,22,24)/b21-12+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccc3ccccc3c2

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.

1918133#13120
1918455#13170

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.428; 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 · 1913820