Molecule card · MolClass #24731

5149-0176

5149-0176: 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

Imported compound names: 5149-0176Compound aggregation · compound_name
MolClass ID: 24731
InChIKey: ZCSUXVXHUKLFEE-UHFFFAOYSA-N
Canonical SMILES: CCN4C(C(=O)c1ccccc1)=C(OC(=O)c2ccccc2)c3ccccc3S4(=O)(=O)
Standard InChI: InChI=1S/C24H19NO5S/c1-2-25-21(22(26)17-11-5-3-6-12-17)23(30-24(27)18-13-7-4-8-14-18)19-15-9-10-16-20(19)31(25,28)29/h3-16H,2H2,1H3
Stored Murcko scaffold: O([CH]c1ccccc1)C2=C([CH]c3ccccc3)NSc4ccccc42

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.

Fc1ccc(cc1)C(=O)OC1c2ccccc2S(=O)(=O)N(CC=C)C=1C(=O)c1ccccc1#151500

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: 89.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.777; 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.

Compound aggregation
Dataset #16 · 5149-0176