Molecule card · MolClass #9557

6324655

6324655: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 6324655P.falciparum Sensitivity · compound_name
MolClass ID: 9557
InChIKey: VKVLKKXYCNZTAH-DYTRJAOYSA-J
Canonical SMILES: CC3=NC(=NNc2cc1c(cc(cc1S(=O)(=O)[O-])[N+](=O)[O-])c(c2)S(=O)(=O)[O-])C(COP(=O)([O-])[O-])=C(C=O)C3(=O)
Standard InChI: InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,20H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)/p-4/b21-18+
Stored Murcko scaffold: N1=C[CH]C=CC1=NNc2ccc3ccccc3c2

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.

No other molecules currently have this stored scaffold.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 327.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2; 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 · 6324655