Molecule card · MolClass #13774

3001246

3001246: 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: 13774
InChIKey: ULAMWHBCRKZWCB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=CCC(c1ccc(C#N)cc1)N(C2)S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C22H22N2O4S/c1-3-28-22(25)19-10-13-21(18-8-6-17(14-23)7-9-18)24(15-19)29(26,27)20-11-4-16(2)5-12-20/h4-12,21H,3,13,15H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)N2CC=CCC2c3ccccc3

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.

3092869#13775

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.615; 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 · 3001246