Molecule card · MolClass #24719

4488-1712

4488-1712: 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: 4488-1712Compound aggregation · compound_name
MolClass ID: 24719
InChIKey: BOXKQUNGQKROGE-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C1CCc3c(C1)sc(NC(=O)c2ccccc2)c3(C(=O)O)
Standard InChI: InChI=1S/C20H23NO3S/c1-20(2,3)13-9-10-14-15(11-13)25-18(16(14)19(23)24)21-17(22)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,21,22)(H,23,24)
Stored Murcko scaffold: s1c(cc2c1CCCC2)N[CH]c3ccccc3

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.

1201546#13424
1920404#13486
1937673#16181
14745868#51384

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.18; 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 · 4488-1712