Molecule card · MolClass #12829

1915859

1915859: 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: 12829
InChIKey: FNQPPDQRNMUHTA-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn2nc(nc2(c1ccccc1))c3ccccc3)Nc4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H17N5O3/c28-20(23-18-11-13-19(14-12-18)27(29)30)15-26-22(17-9-5-2-6-10-17)24-21(25-26)16-7-3-1-4-8-16/h1-14H,15H2,(H,23,28)
Stored Murcko scaffold: n1c(nn(c1-c2ccccc2)C[CH]Nc3ccccc3)-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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.223; 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 · 1915859