Molecule card · MolClass #12831

1915871

1915871: 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: 12831
InChIKey: YODUVXDKISTCTP-LVZFUZTISA-N
Canonical SMILES: COc1ccc(cc1)OCC(=O)NN=C3C(=O)N(C)c2ccc(cc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H16N4O6/c1-21-15-8-3-11(22(25)26)9-14(15)17(18(21)24)20-19-16(23)10-28-13-6-4-12(27-2)5-7-13/h3-9H,10H2,1-2H3,(H,19,23)/b20-17+
Stored Murcko scaffold: [N]1[CH]C(=NN[CH]COc2ccccc2)c3ccccc13

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.921; 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 · 1915871