Molecule card · MolClass #12484

1668752

1668752: 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: 12484
InChIKey: YGIZOHPUZJDOSJ-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1cccc(c1)N2C(=O)c4cccc3cccc(C2(=O))c34
Standard InChI: InChI=1S/C19H11NO4/c21-17-14-8-2-4-11-5-3-9-15(16(11)14)18(22)20(17)13-7-1-6-12(10-13)19(23)24/h1-10H,(H,23,24)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]c3cccc4cccc([CH]2)c43

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.

1496366#12483
1698742#12485
0099-0184#24590
22400717#41575
24787968#47187
24783897#48649
24813349#48825

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.581; 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 · 1668752