Molecule card · MolClass #6620

158729-21-6

158729-21-6: 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: 6620
InChIKey: ZDBZBMHYJMIHJI-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NS(=O)(=O)c3cccc2cccnc23
Standard InChI: InChI=1S/C16H14N2O2S/c1-12-5-2-8-14(11-12)18-21(19,20)15-9-3-6-13-7-4-10-17-16(13)15/h2-11,18H,1H3
Stored Murcko scaffold: n1cccc2cccc(SNc3ccccc3)c12

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.361 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.255; 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.

Toxicity Benchmark
Dataset #5 · 158729-21-6