Molecule card · MolClass #8255

106636-49-1

106636-49-1: 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: 8255
InChIKey: DSKUVNZWNYTKFF-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2c(nc1n2(CCS1))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C11H8ClN3O2S/c12-8-3-1-7(2-4-8)9-10(15(16)17)14-5-6-18-11(14)13-9/h1-4H,5-6H2
Stored Murcko scaffold: n1c(cn2c1SCC2)-c3ccccc3

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.

106636-48-0#8156
1100932#13197
26731593#30186

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.72 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.693; 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 · 106636-49-1