Molecule card · MolClass #13342

1919468

1919468: 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: 13342
InChIKey: JNNPODFMOSJKCD-ZHZULCJRSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)NC(=Cc2ccc(o2)c3ccc(cc3)Cl)C(=O)NCCO
Standard InChI: InChI=1S/C23H21ClN2O4/c1-15-2-4-17(5-3-15)22(28)26-20(23(29)25-12-13-27)14-19-10-11-21(30-19)16-6-8-18(24)9-7-16/h2-11,14,27H,12-13H2,1H3,(H,25,29)(H,26,28)/b20-14-
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
1919590#13352
1919614#13355
1919621#13356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.878 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.323; 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 · 1919468