Molecule card · MolClass #9459

24867500

24867500: 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: 24867500P.falciparum Sensitivity · compound_name
MolClass ID: 9459
InChIKey: HXPZLYXFFSKHJA-BDZADHFZSA-N
Canonical SMILES: CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)(C(=O)C3=C(O)c4c(O)ccc(c4(C(O)C3(CC12)))Cl)
Standard InChI: InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13+/t6?,7-,14?,15-,21-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)C=C3[CH]C4[CH][CH][CH]CC4CC3C2

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.

24867497#9423
24867511#9487
6603936#9787
103630534#25176
103567082#25213

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.854 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.629; 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 · 24867500