Molecule card · MolClass #23749

ZINC28926379

ZINC28926379: 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: ZINC28926379Metabolite Likeness · compound_name
MolClass ID: 23749
InChIKey: XGERKPQGXPUBJG-UHFFFAOYSA-O
Canonical SMILES: COCc5ccccc5(C[N+]Cc2cn(Cc1ccccc1)nc2c3cc4ccccc4(o3))
Standard InChI: InChI=1S/C28H27N3O2/c1-32-20-24-13-6-5-12-23(24)16-29-17-25-19-31(18-21-9-3-2-4-10-21)30-28(25)27-15-22-11-7-8-14-26(22)33-27/h2-15,19,29H,16-18,20H2,1H3/p+1
Stored Murcko scaffold: n1c(-c2oc3ccccc3c2)c(cn1Cc4ccccc4)C[NH2+]Cc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.218; 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 · ZINC28926379