Molecule card · MolClass #13727

1914811

1914811: 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: 13727
InChIKey: MYIKNAJGHRTDCC-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(Nc2cccc1ccccc12)C(Cl)(Cl)Cl)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C19H14Cl3N3O3/c20-19(21,22)18(23-16-7-3-5-12-4-1-2-6-15(12)16)24-17(26)13-8-10-14(11-9-13)25(27)28/h1-11,18,23H,(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCNc2cccc3ccccc32

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.482; 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 · 1914811