Structure of molecule 9550

Molecule card · MolClass #9550

6532796

6532796: 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
6532796P.falciparum Sensitivity · compound_name
MolClass ID
9550
InChIKey
DNHPNPMMYMXEBP-SAPNQHFASA-J
Canonical SMILES
CC2=NC(=NNc1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C2(=O)
Standard InChI
InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,16H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/b17-14+
Stored Murcko scaffold
N1=C[CH]C=CC1=NNc2ccccc2

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
284.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
507.349 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.871
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 · 6532796