Molecule card · MolClass #9381

24867520

24867520: 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: 24867520P.falciparum Sensitivity · compound_name
MolClass ID: 9381
InChIKey: GVEAYVLWDAFXET-IOWPLAIJSA-N
Canonical SMILES: CC(=O)OC4CC6CCC3C(CCC1(C)(C3(CC(C1(OC(C)=O))[N+]2(C)(CCCCC2))))C6(C)(CC4[N+]5(C)(CCCCC5))
Standard InChI: InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27?,28?,29-,30-,31-,32-,33-,34-,35-/m0/s1
Stored Murcko scaffold: C1CC[NH+](CC1)C2CCC3CCC4C(CCC5CC(CC54)[NH+]6CCCCC6)C3C2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.863 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.586; 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 · 24867520