Molecule card · MolClass #13259

1918843

1918843: 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: 13259
InChIKey: ZRMLCGCDKFANHH-UBKPWBPPSA-N
Canonical SMILES: O=C1NNC(=O)c2c(cccc12)N=Cc3cc4OCOc4(cc3[N+](=O)[O-])
Standard InChI: InChI=1S/C16H8N4O6/c21-15-9-2-1-3-10(14(9)16(22)19-18-15)17-6-8-4-12-13(26-7-25-12)5-11(8)20(23)24/h1-6H,7H2/b17-6+
Stored Murcko scaffold: n1ncc2c(N=Cc3ccc4OCOc4c3)cccc2c1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.994; 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 · 1918843