Molecule card · MolClass #13355

1919614

1919614: 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: 13355
InChIKey: WSUIEIHMWWOIEO-HKWRFOASSA-N
Canonical SMILES: CC(C)(C)NC(=O)C(=Cc1ccc(o1)c2ccc(cc2)[N+](=O)[O-])NC(=O)c3ccccc3
Standard InChI: InChI=1S/C24H23N3O5/c1-24(2,3)26-23(29)20(25-22(28)17-7-5-4-6-8-17)15-19-13-14-21(32-19)16-9-11-18(12-10-16)27(30)31/h4-15H,1-3H3,(H,25,28)(H,26,29)/b20-15-
Stored Murcko scaffold: o1c(C=CN[CH]c2ccccc2)ccc1-c3ccccc3

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.

1914888#12647
1919266#13319
1919468#13342
1919590#13352
1919621#13356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.432; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1919614