Molecule card · MolClass #13054

1917695

1917695: 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: 13054
InChIKey: FFPRYSXUVZEAQK-UHFFFAOYSA-N
Canonical SMILES: O=C(NN3C(=O)C4C2C=CC(C1CC12)C4(C3(=O)))c5ccccc5
Standard InChI: InChI=1S/C18H16N2O3/c21-16(9-4-2-1-3-5-9)19-20-17(22)14-10-6-7-11(13-8-12(10)13)15(14)18(20)23/h1-7,10-15H,8H2,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]NN2[CH]C3C4C=CC(C3[CH]2)C5CC45

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.

17506374#47029

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: 308.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.02; 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 · 1917695