Molecule card · MolClass #18475

3123372

3123372: 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: 18475
InChIKey: RAHKOIXLPCCSGE-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccccc1N(C)S(=O)(=O)c3cccc2CCCNc23
Standard InChI: InChI=1S/C18H18N2O3S/c1-3-23-16-11-5-4-10-15(16)20(2)24(21,22)17-12-6-8-14-9-7-13-19-18(14)17/h4-13H,3H2,1-2H3
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.719; 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 · 3123372