Molecule card · MolClass #9578

5311203

5311203: 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: 5311203P.falciparum Sensitivity · compound_name
MolClass ID: 9578
InChIKey: YKYOQIXTECBVBB-AWEZNQCLSA-N
Canonical SMILES: CCOC(=O)c1ncn2c4ccc(cc4(C(=O)N3CCCC3(c12)))OC
Standard InChI: InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1
Stored Murcko scaffold: n1cc2n(c1)-c3ccccc3[CH]N4CCCC24

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.

LOPAC 01020#635
Bretazenil#9105

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.278; 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 · 5311203