Molecule card · MolClass #13461

1920237

1920237: 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: 13461
InChIKey: VKLLLYKQFPEISM-BEQMOXJMSA-N
Canonical SMILES: O=C(NN=CC1CCNCC1)C(=O)NN=CC2CCNCC2
Standard InChI: InChI=1S/C14H12N6O2/c21-13(19-17-9-11-1-5-15-6-2-11)14(22)20-18-10-12-3-7-16-8-4-12/h1-10H,(H,19,21)(H,20,22)/b17-9+,18-10+
Stored Murcko scaffold: n1ccc(C=NN[CH][CH]NN=Cc2ccncc2)cc1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.25; 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 · 1920237