Molecule card · MolClass #12644

1774707

1774707: 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: 12644
InChIKey: GEUCQSLFSMKFTD-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(OCC(=O)Nc1cccc(c1)N2C(=O)c3cccc(c3(C2(=O)))[N+](=O)[O-])
Standard InChI: InChI=1S/C23H17N3O6/c1-14-6-2-3-11-19(14)32-13-20(27)24-15-7-4-8-16(12-15)25-22(28)17-9-5-10-18(26(30)31)21(17)23(25)29/h2-12H,13H2,1H3,(H,24,27)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2cccc(c2)-n3cc4ccccc4c3

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: 5; 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: 118.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.204; 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 · 1774707