Structure of molecule 24531

Molecule card · MolClass #24531

4347-7884

4347-7884: 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
4347-7884Compound aggregation · compound_name
MolClass ID
24531
InChIKey
RARDHEXCDGEDBD-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C(C)NC(=O)C1CCCN1S(=O)(=O)c2cc(C)c(cc2(C))Cl
Standard InChI
InChI=1S/C17H23ClN2O5S/c1-10-9-15(11(2)8-13(10)18)26(23,24)20-7-5-6-14(20)16(21)19-12(3)17(22)25-4/h8-9,12,14H,5-7H2,1-4H3,(H,19,21)
Stored Murcko scaffold
S(c1ccccc1)N2CCCC2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
101.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.895 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.194
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound aggregation

    Dataset #16 · 4347-7884