Molecule card · MolClass #16536

1225214

1225214: 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: 16536
InChIKey: UDMBOAVOEIFANY-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C)c3c1ccccc1S(=O)(=O)Nc23
Standard InChI: InChI=1S/C14H13NO2S/c1-9-7-8-10(2)14-13(9)11-5-3-4-6-12(11)18(16,17)15-14/h3-8,15H,1-2H3
Stored Murcko scaffold: S1Nc2ccccc2-c3ccccc13

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.

14745122#42247
850858#46123

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.141; 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 · 1225214