Molecule card · MolClass #23460

ZINC22854409

ZINC22854409: 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: ZINC22854409Metabolite Likeness · compound_name
MolClass ID: 23460
InChIKey: YDCPUJKVFKXSLI-HNNXBMFYSA-N
Canonical SMILES: CCc1nc4n(n1)c([O-])c(C(c2ccc(cc2)[N+](=O)[O-])[N+]3CCN(C)CC3)s4
Standard InChI: InChI=1S/C18H22N6O3S/c1-3-14-19-18-23(20-14)17(25)16(28-18)15(22-10-8-21(2)9-11-22)12-4-6-13(7-5-12)24(26)27/h4-7,15,25H,3,8-11H2,1-2H3/t15-/m0/s1
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)[NH+]4CCNCC4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.679; 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 · ZINC22854409