Molecule card · MolClass #12878

1916337

1916337: 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: 12878
InChIKey: WMLUYHNFXWEUFI-UQQQWYQISA-N
Canonical SMILES: O=C(NN=Cc1ccc(cc1)c2ccccc2)c4cccc3ccccc34
Standard InChI: InChI=1S/C24H18N2O/c27-24(23-12-6-10-21-9-4-5-11-22(21)23)26-25-17-18-13-15-20(16-14-18)19-7-2-1-3-8-19/h1-17H,(H,26,27)/b25-17-
Stored Murcko scaffold: N(=Cc1ccc(cc1)-c2ccccc2)N[CH]c3cccc4ccccc43

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: 3; 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: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.064; 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 · 1916337