Molecule card · MolClass #13719

1914900

1914900: 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: 13719
InChIKey: SHVZXTNBDHDEIT-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(Nc1ccc(cc1)[N+](=O)[O-])C(Cl)(Cl)Cl)c2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H11Cl3N4O5/c16-15(17,18)14(19-10-3-7-12(8-4-10)22(26)27)20-13(23)9-1-5-11(6-2-9)21(24)25/h1-8,14,19H,(H,20,23)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCNc2ccccc2

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.

1914838#12634
1917702#13061
1918825#13268

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.108; 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 · 1914900