Molecule card · MolClass #13700

1164911

1164911: 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: 13700
InChIKey: PXFPHYKTIIVKCW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)c2cc(nc(n2)c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C24H19N3O/c1-17(28)25-21-14-12-19(13-15-21)23-16-22(18-8-4-2-5-9-18)26-24(27-23)20-10-6-3-7-11-20/h2-16H,1H3,(H,25,28)
Stored Murcko scaffold: n1c(nc(cc1-c2ccccc2)-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.

1916011#12846
1484923#12862
1128900#12865
1279128#13703

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.07; 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 · 1164911