Structure of molecule 9376

Molecule card · MolClass #9376

24867464

24867464: 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
24867464P.falciparum Sensitivity · compound_name
MolClass ID
9376
InChIKey
BRSNNJIJEZWSBU-QZDOHJIMSA-N
Canonical SMILES
Nc3nc1c(ncn1C2OC(CO)C(O)C2(O))c(n3)SCc4ccc(cc4)[N+](=O)[O-]
Standard InChI
InChI=1S/C17H18N6O6S/c18-17-20-14-11(19-7-22(14)16-13(26)12(25)10(5-24)29-16)15(21-17)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12+,13-,16-/m1/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OCCC3)c1SCc4ccccc4

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
207.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
434.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.751
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 · 24867464