Molecule card · MolClass #12529

1533878

1533878: 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: 12529
InChIKey: AQURLPLITQIKJR-UHFFFAOYSA-N
Canonical SMILES: CC2CC(CN(C)C)C(O)C(CCc1ccccc1)N2
Standard InChI: InChI=1S/C17H22N2O/c1-13-11-15(12-19(2)3)17(20)16(18-13)10-9-14-7-5-4-6-8-14/h4-8,11,20H,9-10,12H2,1-3H3
Stored Murcko scaffold: n1ccccc1CCc2ccccc2

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.

1296804#12524
1302919#12526
1582641#12530
1914371#12586
1917003#12952
1119698#13364
851432#39876
24801552#46376

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 36.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.228; 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 · 1533878