Molecule card · MolClass #24703

4191-2977

4191-2977: 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: 4191-2977Compound aggregation · compound_name
MolClass ID: 24703
InChIKey: HIEXRKOPRKHRMR-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)CN(CCc1ccccc1)S(=O)(=O)c2ccccc2)
Standard InChI: InChI=1S/C23H24N2O4S/c1-29-22-15-9-8-14-21(22)24-23(26)18-25(17-16-19-10-4-2-5-11-19)30(27,28)20-12-6-3-7-13-20/h2-15H,16-18H2,1H3,(H,24,26)
Stored Murcko scaffold: S(c1ccccc1)N(C[CH]Nc2ccccc2)CCc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; 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 · 4191-2977