Structure of molecule 9683

Molecule card · MolClass #9683

40539

40539: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
40539P.falciparum Sensitivity · compound_name
47193871Antifungal Pump Inhibitors · compound_name
MolClass ID
9683
InChIKey
ASNFTDCKZKHJSW-REOHCLBHSA-N
Canonical SMILES
NC(CN1OC(=O)NC1(=O))C(O)=O
Standard InChI
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
Stored Murcko scaffold
[N]1O[CH]N[CH]1

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
121.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
189.126 g/mol
CDK 2.12 · 2026-08-19
XLogP
-4.386
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 · 40539

  • Antifungal Pump Inhibitors

    Dataset #18 · 47193871