Structure of molecule 9649

Molecule card · MolClass #9649

122634

122634: 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
122634P.falciparum Sensitivity · compound_name
MolClass ID
9649
InChIKey
PHEDXBVPIONUQT-LQLWEASQSA-N
Canonical SMILES
CCCCCCCCCCCCCC(=O)OC3C(C)C2(O)(C(C=C(CO)CC1(O)(C(=O)C(C)=CC12))C4C(C)(C)C34(OC(C)=O))
Standard InChI
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1
Stored Murcko scaffold
C=1[CH]C2CC=CC3C(CCC4CC34)C2C1

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
130.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
616.826 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.511
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 · 122634