Structure of molecule 24617

Molecule card · MolClass #24617

1630-0526

1630-0526: 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
1630-0526Compound aggregation · compound_name
MolClass ID
24617
InChIKey
YRJGAUBZFXICBE-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2c(C)c(C(C)=O)sc2(NC(=O)c1ccccc1)
Standard InChI
InChI=1S/C17H17NO4S/c1-4-22-17(21)13-10(2)14(11(3)19)23-16(13)18-15(20)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3,(H,18,20)
Stored Murcko scaffold
s1cccc1N[CH]c2ccccc2

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
5
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
100.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
331.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.811
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 · 1630-0526