Structure of molecule 9706

Molecule card · MolClass #9706

5745

5745: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
5745P.falciparum Sensitivity · compound_name
103621816Liver Toxcicity · compound_name
MolClass ID
9706
InChIKey
ITRJWOMZKQRYTA-RFZYENFJSA-N
Canonical SMILES
CC(=O)OCC(=O)C3(O)(CCC2C4CCC1=CC(=O)CCC1(C)C4(C(=O)CC23(C)))
Standard InChI
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Stored Murcko scaffold
C=1[CH]CCC2C1CCC3C2[CH]CC4CCCC43

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
97.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.482 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.451
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 · 5745

  • Liver Toxcicity

    Dataset #17 · 103621816