Molecule card · MolClass #23422

ZINC29907296

ZINC29907296: 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: ZINC29907296Metabolite Likeness · compound_name
MolClass ID: 23422
InChIKey: JAGKUOGUYQRMRS-UHFFFAOYSA-N
Canonical SMILES: CC4(C)(Cc5cccc(OCC(=O)Nc1ccc(F)c(c1)c3nnc2CCCCCn23)c5(O4))
Standard InChI: InChI=1S/C25H27FN4O3/c1-25(2)14-16-7-6-8-20(23(16)33-25)32-15-22(31)27-17-10-11-19(26)18(13-17)24-29-28-21-9-4-3-5-12-30(21)24/h6-8,10-11,13H,3-5,9,12,14-15H2,1-2H3,(H,27,31)
Stored Murcko scaffold: n1nc2n(c1-c3cccc(c3)N[CH]COc4cccc5c4OCC5)CCCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.196; 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 · ZINC29907296