Structure of molecule 9656

Molecule card · MolClass #9656

104762

104762: 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
104762P.falciparum Sensitivity · compound_name
11532986Mitochondrial Fusion · compound_name
MolClass ID
9656
InChIKey
HZQDCMWJEBCWBR-UUOKFMHZSA-N
Canonical SMILES
NC(=O)c1ncn(c1(O))C2OC(CO)C(O)C2(O)
Standard InChI
InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1
Stored Murcko scaffold
n1ccn(c1)C2OCCC2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
151.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
259.216 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.963
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 · 104762

  • Mitochondrial Fusion

    Dataset #19 · 11532986