Molecule card · MolClass #9383

24867506

24867506: 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: 24867506P.falciparum Sensitivity · compound_name
MolClass ID: 9383
InChIKey: HKQZUYOVMYOFIT-VYJGXRCLSA-N
Canonical SMILES: CCN5CC3(C)(CCC(O)C46(C1CC2C(O)C1C(O)(CC2(OC))C(CC34)C56))
Standard InChI: InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16+,17?,18?,19-,20+,21+,22-/m1/s1
Stored Murcko scaffold: N1CC2CCCC34C1C(CC23)C5CCC6CC5C4C6

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 00999#595
Delsoline#1822
Karakoline#1829
Condelphine#1910
CCN1CC2(CCC(O)C34C5CC6C(CC(O)(C5C6OC)C(O)(C(OC)C23)C14)OC)COC#155025
CCN1CC2(CCC(O)C34C5CC6C(CC(O)(C(CC23)C14)C5C6OC(C)=O)OC)COC#155086

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.869; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

P.falciparum Sensitivity
Dataset #8 · 24867506