Molecule card · MolClass #23819

ZINC20503296

ZINC20503296: 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

Imported compound names: ZINC20503296Metabolite Likeness · compound_name
MolClass ID: 23819
InChIKey: LWKPTMYDKUVYCL-AMBXGICCSA-N
Canonical SMILES: CC=CC3=CC=C4C2CC(CN(Cc1cccc(C#N)c1)C2)CN4(C3(=O))
Standard InChI: InChI=1S/C22H23N3O/c1-2-4-19-7-8-21-20-10-18(14-25(21)22(19)26)13-24(15-20)12-17-6-3-5-16(9-17)11-23/h2-9,18,20H,10,12-15H2,1H3/b4-2+/t18-,20+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2CC3C4=CC=C[CH]N4CC(C2)C3

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.

4256911#42755
7973781#47309
CCN(CC)c1ccc(CN2CC3CC(C2)C2=CC=CC(=O)N2C3)cc1#153511

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.589; 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.

Metabolite Likeness
Dataset #15 · ZINC20503296