Molecule card · MolClass #9457

16759248

16759248: 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: 16759248P.falciparum Sensitivity · compound_name
MolClass ID: 9457
InChIKey: HZEVDVGPBUFIAW-UHFFFAOYSA-N
Canonical SMILES: CCCCN4C1CCC4(CC(C1)OC(c2ccc(F)cc2)c3ccc(F)cc3)
Standard InChI: InChI=1S/C24H29F2NO/c1-2-3-14-27-21-12-13-22(27)16-23(15-21)28-24(17-4-8-19(25)9-5-17)18-6-10-20(26)11-7-18/h4-11,21-24H,2-3,12-16H2,1H3
Stored Murcko scaffold: O(C(c1ccccc1)c2ccccc2)C3CC4NC(CC4)C3

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 00168#386
LOPAC 00174#424
LOPAC 00255#1216
CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1.CS(O)(=O)=O#153665
Cl.CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1#153714
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2.O=S(=O)(O)O#155751

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 12.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.953; 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 · 16759248