Structure of molecule 9610

Molecule card · MolClass #9610

446849

446849: 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
446849P.falciparum Sensitivity · compound_name
MolClass ID
9610
InChIKey
MASYAWHPJCQLSW-ZIAGYGMSSA-N
Canonical SMILES
CCC3Cc1cc(O)ccc1C=4C(CC)Cc2cc(O)ccc2C3=4
Standard InChI
InChI=1S/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3/t13-,14-/m1/s1
Stored Murcko scaffold
c1ccc2c(c1)C3=C(c4ccccc4CC3)CC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
40.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
320.426 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.548
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 · 446849