Molecule card · MolClass #12560

1913728

1913728: 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: 12560
InChIKey: IIKIDHJZPRTCEK-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)NNC(=Nc2ccccc2)Nc3ccccc3
Standard InChI: InChI=1S/C19H18N4/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)23-22-18-14-8-3-9-15-18/h1-15,22H,(H2,20,21,23)
Stored Murcko scaffold: N(c1ccccc1)=C(NNc2ccccc2)Nc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.421; 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 · 1913728