Molecule card · MolClass #23472

ZINC17302822

ZINC17302822: 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: ZINC17302822Metabolite Likeness · compound_name
MolClass ID: 23472
InChIKey: JSULGLNYTBQZQY-UHFFFAOYSA-L
Canonical SMILES: Oc3c(N=Nc1ccc(cc1)N=Nc2ccccc2)c(cc4cccc(c34)S(=O)(=O)[O-])S(=O)(=O)[O-]
Standard InChI: InChI=1S/C22H16N4O7S2/c27-22-20-14(5-4-8-18(20)34(28,29)30)13-19(35(31,32)33)21(22)26-25-17-11-9-16(10-12-17)24-23-15-6-2-1-3-7-15/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2
Stored Murcko scaffold: N(=Nc1ccc(N=Nc2ccc3ccccc3c2)cc1)c4ccccc4

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.

2945-96-2#4337
2945-96-2#8813

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; 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: 200.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.502 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.306; 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 · ZINC17302822