Structure of molecule 9611

Molecule card · MolClass #9611

445629

445629: 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
445629P.falciparum Sensitivity · compound_name
MolClass ID
9611
InChIKey
HGCGJTZCWZFGBT-XUIVZRPNSA-N
Canonical SMILES
C=CC(C)=CC1(C)(C(=O)C(C)=C(O)S1)
Standard InChI
InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1
Stored Murcko scaffold
S1C=C[CH]C1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
62.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
210.294 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.458
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 · 445629