Structure of molecule 9405

Molecule card · MolClass #9405

12997926

12997926: 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
12997926P.falciparum Sensitivity · compound_name
MolClass ID
9405
InChIKey
SCNILGOVBBRMBK-JDTTZNEISA-N
Canonical SMILES
Nc4nc(Nc1ccccc1)nc2c4(ncn2C3OC(CO)C(O)C3(O))
Standard InChI
InChI=1S/C16H18N6O4/c17-13-10-14(21-16(20-13)19-8-4-2-1-3-5-8)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-25H,6H2,(H3,17,19,20,21)/t9-,11+,12-,15-/m1/s1
Stored Murcko scaffold
n1cc2ncn(c2nc1Nc3ccccc3)C4OCCC4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
151.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.523
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 · 12997926