Molecule card · MolClass #12810

1915800

1915800: 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: 12810
InChIKey: KANHNPSONVCRCH-YBEGLDIGSA-N
Canonical SMILES: OCCCN2C(=O)NC(=O)C(=NNc1ccc(cc1)[N+](=O)[O-])C2(=O)
Standard InChI: InChI=1S/C13H13N5O6/c19-7-1-6-17-12(21)10(11(20)14-13(17)22)16-15-8-2-4-9(5-3-8)18(23)24/h2-5,15,19H,1,6-7H2,(H,14,20,22)/b16-10-
Stored Murcko scaffold: [N]1[CH]N[CH]C(=NNc2ccccc2)[CH]1

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: 8; 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: 154.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.482; 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 · 1915800