Molecule card · MolClass #23583

ZINC03872475

ZINC03872475: 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: ZINC03872475Metabolite Likeness · compound_name
MolClass ID: 23583
InChIKey: AWJTULCDSYDVNB-FAYYNAPHSA-M
Canonical SMILES: O=C4C=C(c1cc(ccc1C4(=NN=C2C=Cc3ccccc3(C2(=O))))[N+](=O)[O-])S(=O)(=O)[O-]
Standard InChI: InChI=1S/C20H11N3O7S/c24-17-10-18(31(28,29)30)15-9-12(23(26)27)6-7-14(15)19(17)22-21-16-8-5-11-3-1-2-4-13(11)20(16)25/h1-10H,(H,28,29,30)/p-1/b21-16+,22-19-
Stored Murcko scaffold: N(N=C1[CH]C=Cc2ccccc12)=C3C=Cc4ccccc4[CH]3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.621; 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 · ZINC03872475