Molecule card · MolClass #8156

106636-48-0

106636-48-0: 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: 8156
InChIKey: UMMJVFNPCWIWHZ-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc(cc1)c3nc2n(CCS2)c3[N+](=O)[O-]
Standard InChI: InChI=1S/C11H8N4O4S/c16-14(17)8-3-1-7(2-4-8)9-10(15(18)19)13-5-6-20-11(13)12-9/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.

106636-49-1#8255
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.963; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 106636-48-0