Structure of molecule 9469

Molecule card · MolClass #9469

11957545

11957545: 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
11957545P.falciparum Sensitivity · compound_name
MolClass ID
9469
InChIKey
YKPCEENRZZBDMC-DRNPGQERSA-N
Canonical SMILES
OCC1OC(C(O)C1(O))n3cnc2c(ncnc23)NC5CC4CCC5(C4)
Standard InChI
InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10-,11+,13+,14+,17+/m0/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OCCC3)c1NC4CC5CCC4C5

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
125.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.396 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.77
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 · 11957545