Structure of molecule 9688

Molecule card · MolClass #9688

18283

18283: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
18283P.falciparum Sensitivity · compound_name
103262836Liver Toxcicity · compound_name
MolClass ID
9688
InChIKey
XNKLLVCARDGLGL-JGVFFNPUSA-N
Canonical SMILES
CC1=CN(C(=O)NC1(=O))C2C=CC(CO)O2
Standard InChI
InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
Stored Murcko scaffold
O1CC=CC1N2C=C[CH]N[CH]2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
78.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
224.214 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.718
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.

  • P.falciparum Sensitivity

    Dataset #8 · 18283

  • Liver Toxcicity

    Dataset #17 · 103262836