Structure of molecule 9406

Molecule card · MolClass #9406

12997925

12997925: 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
12997925P.falciparum Sensitivity · compound_name
MolClass ID
9406
InChIKey
QVUUUSJUORLECR-QZDOHJIMSA-N
Canonical SMILES
OCC1OC(C(O)C1(O))n3cnc2c(ncnc23)Nc4ccccc4
Standard InChI
InChI=1S/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12+,13-,16-/m1/s1
Stored Murcko scaffold
n1cnc2c(ncn2C3OCCC3)c1Nc4ccccc4

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
343.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.612
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 · 12997925