Molecule card · MolClass #12570

1914234

1914234: 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: 12570
InChIKey: QQWDVUJPHMCDTH-UHFFFAOYSA-N
Canonical SMILES: CN(C)CN2C(=O)C(=O)c1ccccc12
Standard InChI: InChI=1S/C11H12N2O2/c1-12(2)7-13-9-6-4-3-5-8(9)10(14)11(13)15/h3-6H,7H2,1-2H3
Stored Murcko scaffold: [N]1[CH][CH]c2ccccc12

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.

1934005#16687
1931342#17275
14719215#29861

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 204.226 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.717; 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 · 1914234