Structure of molecule 9361

Molecule card · MolClass #9361

24867483

24867483: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24867483P.falciparum Sensitivity · compound_name
MolClass ID
9361
InChIKey
MYNRELUCFAQMFC-RVBSWOSCSA-N
Canonical SMILES
Nc4ncnc1c4(ncn1C3OC(C(=O)NC2CC2)C(O)C3(O))
Standard InChI
InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8-,9+,13-/m1/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OC([CH]NC4CC4)CC3)c1

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
148.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.304 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.927
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 · 24867483