Molecule card · MolClass #13728

1915673

1915673: 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: 13728
InChIKey: XRXUMKXTHRIBRA-WSJMPXRGSA-N
Canonical SMILES: O=C(COc1cccc(c1)Cl)NN=CC=Cc2cccc(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H14ClN3O4/c18-14-6-2-8-16(11-14)25-12-17(22)20-19-9-3-5-13-4-1-7-15(10-13)21(23)24/h1-11H,12H2,(H,20,22)/b5-3+,19-9+
Stored Murcko scaffold: N(=CC=Cc1ccccc1)N[CH]COc2ccccc2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.764 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.326; 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 · 1915673