Molecule card · MolClass #12674

1539129

1539129: 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: 12674
InChIKey: FHOHAJTUILLOPD-UHFFFAOYSA-N
Canonical SMILES: O=C(NN1C(=O)c3cccc2cccc(C1(=O))c23)c4ccccc4
Standard InChI: InChI=1S/C19H12N2O3/c22-17(13-6-2-1-3-7-13)20-21-18(23)14-10-4-8-12-9-5-11-15(16(12)14)19(21)24/h1-11H,(H,20,22)
Stored Murcko scaffold: c1ccc(cc1)[CH]NN2[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.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.311 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.605; 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 · 1539129