Structure of molecule 9422

Molecule card · MolClass #9422

11957716

11957716: 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
11957716P.falciparum Sensitivity · compound_name
MolClass ID
9422
InChIKey
CURMZJGVCAQSTD-RDAXWTIDSA-N
Canonical SMILES
CC34(Cc5cn6c7ccccc7(nc6(nc5(C=C4(CCC2C3(CCC1(C)(C2(CCC1(O)(C#N)))))))))
Standard InChI
InChI=1S/C28H30N4O/c1-26-14-17-15-32-24-6-4-3-5-22(24)30-25(32)31-23(17)13-18(26)7-8-19-20(26)9-11-27(2)21(19)10-12-28(27,33)16-29/h3-6,13,15,19-21,33H,7-12,14H2,1-2H3/t19?,20?,21-,26-,27-,28+/m0/s1
Stored Murcko scaffold
n1c2nc3C=C4CCC5C(CCC6CCCC65)C4Cc3cn2c7ccccc17

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
74.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
438.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.126
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 · 11957716