Molecule card · MolClass #23674

ZINC23425136

ZINC23425136: 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: ZINC23425136Metabolite Likeness · compound_name
MolClass ID: 23674
InChIKey: WJSYEOAHIRQANX-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cc(c1ccc(CC)cc1)n(n2)c3ccc(cc3)C(=O)N(C)CC(C)C
Standard InChI: InChI=1S/C26H31N3O3/c1-6-19-8-10-20(11-9-19)24-16-23(26(31)32-7-2)27-29(24)22-14-12-21(13-15-22)25(30)28(5)17-18(3)4/h8-16,18H,6-7,17H2,1-5H3
Stored Murcko scaffold: n1ccc(-c2ccccc2)n1-c3ccccc3

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.

LOPAC 01206#1007
1953985#18424
103181002#25419
47195224#32332
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F#156076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.919; 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.

Metabolite Likeness
Dataset #15 · ZINC23425136