Molecule card · MolClass #8672

92569-05-6

92569-05-6: 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

MolClass ID: 8672
InChIKey: YSJQZANSEUOZEI-UHFFFAOYSA-N
Canonical SMILES: O=C(C(Cl)Cl)N1CCN(C1(=O))c2ncc([N+](=O)[O-])s2
Standard InChI: InChI=1S/C8H6Cl2N4O4S/c9-5(10)6(15)12-1-2-13(8(12)16)7-11-3-4(19-7)14(17)18/h3,5H,1-2H2
Stored Murcko scaffold: n1ccsc1N2[CH][N]CC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.13 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.03; 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.

Ames Categorization
Dataset #6 · 92569-05-6