Structure of molecule 9583

Molecule card · MolClass #9583

11957626

11957626: 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
11957626P.falciparum Sensitivity · compound_name
MolClass ID
9583
InChIKey
APSUXPSYBJVPPS-YHMFJAFCSA-N
Canonical SMILES
Not recorded
Standard InChI
InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28+,35-,36-,37-,38-,39+,40+/m0/s1
Stored Murcko scaffold
O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5Cc7c8c([nH]c7C14)C9Oc%10cccc%11c%10C%129CCN(CC%13CC%13)C(C%11)C%12C8

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
121.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
661.787 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.245
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 · 11957626