Molecule card · MolClass #12921

1916802

1916802: 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: 12921
InChIKey: DFJSEIDXVUREKW-PHEQNACWSA-N
Canonical SMILES: Nc1cccc(c1)C(=O)C=Cc3ccc(C=CC(=O)c2cccc(N)c2)cc3
Standard InChI: InChI=1S/C24H20N2O2/c25-21-5-1-3-19(15-21)23(27)13-11-17-7-9-18(10-8-17)12-14-24(28)20-4-2-6-22(26)16-20/h1-16H,25-26H2/b13-11+,14-12+
Stored Murcko scaffold: c1ccc(cc1)[CH]C=Cc2ccc(C=C[CH]c3ccccc3)cc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.426; 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 · 1916802