Molecule card · MolClass #13347

1919549

1919549: 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: 13347
InChIKey: KCWMFNCMLOCWHV-NTEUORMPSA-N
Canonical SMILES: O=[N+]([O-])c1ccc(cc1)NN=CC2CCNCC2
Standard InChI: InChI=1S/C12H10N4O2/c17-16(18)12-3-1-11(2-4-12)15-14-9-10-5-7-13-8-6-10/h1-9,15H/b14-9+
Stored Murcko scaffold: n1ccc(C=NNc2ccccc2)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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 242.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.845; 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 · 1919549