Molecule card · MolClass #13455

1920174

1920174: 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: 13455
InChIKey: VXCSAKHHFJIJRV-ATJXCDBQSA-N
Canonical SMILES: CN(C)C(Cc1ccccc1)=NC3CC(Nc2ccccc23)N(C)C
Standard InChI: InChI=1S/C21H24N4/c1-24(2)20(14-16-10-6-5-7-11-16)23-19-15-21(25(3)4)22-18-13-9-8-12-17(18)19/h5-13,15H,14H2,1-4H3/b23-20-
Stored Murcko scaffold: n1ccc(N=CCc2ccccc2)c3ccccc13

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.222; 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 · 1920174