Molecule card · MolClass #23840

ZINC17042428

ZINC17042428: 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: ZINC17042428Metabolite Likeness · compound_name
MolClass ID: 23840
InChIKey: NXKJJRBRFQYBTJ-UHFFFAOYSA-O
Canonical SMILES: Cc1ccc(cc1)Nc4nc(nc3c4(cnn3(c2ccccc2)))N5CC[N+](CCO)CC5
Standard InChI: InChI=1S/C24H27N7O/c1-18-7-9-19(10-8-18)26-22-21-17-25-31(20-5-3-2-4-6-20)23(21)28-24(27-22)30-13-11-29(12-14-30)15-16-32/h2-10,17,32H,11-16H2,1H3,(H,26,27,28)/p+1
Stored Murcko scaffold: n1cc2c(nc(nc2n1-c3ccccc3)N4CC[NH2+]CC4)Nc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.163; 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 · ZINC17042428