Molecule card · MolClass #13443

1920044

1920044: 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: 13443
InChIKey: UBUJBWSZVKWEIS-WGOQTCKBSA-N
Canonical SMILES: CCn2c5ccccc5(c1cc(ccc12)C=NNC(=O)C4CC4(c3ccccc3))
Standard InChI: InChI=1S/C25H23N3O/c1-2-28-23-11-7-6-10-19(23)21-14-17(12-13-24(21)28)16-26-27-25(29)22-15-20(22)18-8-4-3-5-9-18/h3-14,16,20,22H,2,15H2,1H3,(H,27,29)/b26-16+
Stored Murcko scaffold: N(=Cc1ccc2[nH]c3ccccc3c2c1)N[CH]C4CC4c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.029; 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 · 1920044