Structure of molecule 9377

Molecule card · MolClass #9377

24867535

24867535: 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
24867535P.falciparum Sensitivity · compound_name
MolClass ID
9377
InChIKey
FNKQXYHWGSIFBK-WVOWXROLSA-N
Canonical SMILES
CC(O)C(O)C1CNC=2NC(N)=NC(=O)C=2(N1)
Standard InChI
InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4-,6-/m1/s1
Stored Murcko scaffold
N1=CNC=2NCCNC2[CH]1

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
6
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
132 Ų
CDK 2.12 · 2026-08-19
Molecular weight
241.247 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.312
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 · 24867535