Structure of molecule 9356

Molecule card · MolClass #9356

24867516

24867516: 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
24867516P.falciparum Sensitivity · compound_name
MolClass ID
9356
InChIKey
DYCJFJRCWPVDHY-ABYLEIOUSA-N
Canonical SMILES
OCC1OC(C(O)C1(O))n4cnc2c4(ncnc2SCc3ccc(cc3)[N+](=O)[O-])
Standard InChI
InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13+,14-,17-/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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
181.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.414 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.84
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • P.falciparum Sensitivity

    Dataset #8 · 24867516