Molecule card · MolClass #8404

6639-36-7

6639-36-7: 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: 8404
InChIKey: GXLYVLHWXVRVKI-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc3c(c1)c2ccccc2s3
Standard InChI: InChI=1S/C12H7NO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
Stored Murcko scaffold: s1c2ccccc2c3ccccc13

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.

DIBENZOTHIOPHENE#2214
94764-55-3#8307
OC(=O)c1ccc2c(c1)c1cc(ccc1S2(=O)=O)C(O)=O#150900

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.027; 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 · 6639-36-7