Molecule card · MolClass #13739

1915710

1915710: 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: 13739
InChIKey: MREHTGWVNBTVTB-UHFFFAOYSA-N
Canonical SMILES: O=C(NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C4CC4(c2ccccc2)(c3ccccc3)
Standard InChI: InChI=1S/C22H18N4O5/c27-21(24-23-19-12-11-17(25(28)29)13-20(19)26(30)31)18-14-22(18,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,18,23H,14H2,(H,24,27)
Stored Murcko scaffold: c1ccc(cc1)NN[CH]C2CC2(c3ccccc3)c4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.787; 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 · 1915710