Molecule card · MolClass #23469

ZINC18036778

ZINC18036778: 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: ZINC18036778Metabolite Likeness · compound_name
MolClass ID: 23469
InChIKey: PGWHZMVCSGWRTA-WONSDZLVSA-O
Canonical SMILES: O=[N+]([O-])c3ccccc3(C=NC2CS(=O)(=O)CC2([N+]=Cc1ccccc1[N+](=O)[O-]))
Standard InChI: InChI=1S/C18H16N4O6S/c23-21(24)17-7-3-1-5-13(17)9-19-15-11-29(27,28)12-16(15)20-10-14-6-2-4-8-18(14)22(25)26/h1-10,15-16H,11-12H2/p+1/b19-9+,20-10+/t15-,16+
Stored Murcko scaffold: N(=Cc1ccccc1)C2CSCC2[NH+]=Cc3ccccc3

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: 3; 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: 155.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.053; 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 · ZINC18036778