Molecule card · MolClass #9408

24867455

24867455: 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: 24867455P.falciparum Sensitivity · compound_name
MolClass ID: 9408
InChIKey: POZRVZJJTULAOH-FECPGMPOSA-N
Canonical SMILES: C#CC3(O)(CCC2C4CCC1=Cc5oncc5(CC1(C)C4(CCC23(C))))
Standard InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16?,17?,18-,20?,21?,22-/m0/s1
Stored Murcko scaffold: n1oc2C=C3CCC4C(CCC5CCCC54)C3Cc2c1

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 00038#394
Danazol#1492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.55; 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 · 24867455