Molecule card · MolClass #12416

1912374

1912374: 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: 12416
InChIKey: OADDQTGRPKOSLG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2C(C)=[N+](CCn12)CC(=O)c3ccccc3
Standard InChI: InChI=1S/C17H19N2O/c1-13-8-9-16-14(2)18(10-11-19(13)16)12-17(20)15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[CH]C[N+]2=Cc3cccn3CC2

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.

1912399#12415
24805561#25875
24802962#35667
17514108#35792
17514109#35905

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.799; 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 · 1912374