Molecule card · MolClass #17329

1933674

1933674: 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: 17329
InChIKey: ANXOSWKWMWSEHD-UWVGGRQHSA-N
Canonical SMILES: CS(=O)(=O)NNC(=O)C2CC2(c1ccccc1)
Standard InChI: InChI=1S/C11H14N2O3S/c1-17(15,16)13-12-11(14)10-7-9(10)8-5-3-2-4-6-8/h2-6,9-10,13H,7H2,1H3,(H,12,14)/t9-,10-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2CC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.307 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.01; 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.

Auto-fluorescence Prediction
Dataset #13 · 1933674