Molecule card · MolClass #9449

11957600

11957600: 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: 11957600P.falciparum Sensitivity · compound_name
MolClass ID: 9449
InChIKey: FCDRFVCGMLUYPG-ROUUACIJSA-N
Canonical SMILES: FC(F)(F)c3cc(COC2CCCNC2(c1ccccc1))cc(c3)C(F)(F)F
Standard InChI: InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1
Stored Murcko scaffold: O(Cc1ccccc1)C2CCCNC2c3ccccc3

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 01024#684
Cl.FC(F)(F)c1cc(COC2CCCNC2c2ccccc2)cc(c1)C(F)(F)F#153986

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.55; 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 · 11957600