Molecule card · MolClass #12415

1912399

1912399: 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: 12415
InChIKey: IYBOXMNTEWDYAL-UHFFFAOYSA-N
Canonical SMILES: CCCC=2c3ccc(C)n3(CC[N+]=2(CC(=O)c1ccccc1))
Standard InChI: InChI=1S/C19H23N2O/c1-3-7-17-18-11-10-15(2)21(18)13-12-20(17)14-19(22)16-8-5-4-6-9-16/h4-6,8-11H,3,7,12-14H2,1-2H3/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.

1912374#12416
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.621; 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 · 1912399