Molecule card · MolClass #9476

11957527

11957527: 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: 11957527P.falciparum Sensitivity · compound_name
MolClass ID: 9476
InChIKey: XHGUFHFDJMCVEN-NFKZXDEVSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))C6c2cc7OCOc7(cc2C(OC3OC4COC(C)OC4(O)(CC3(O)))C5COC(=O)C56)
Standard InChI: InChI=1S/C29H32O13/c1-12-36-10-22-29(33,42-12)8-17(30)28(40-22)41-26-15-7-19-18(38-11-39-19)6-14(15)23(24-16(26)9-37-27(24)32)13-4-20(34-2)25(31)21(5-13)35-3/h4-7,12,16-17,22-24,26,28,30-31,33H,8-11H2,1-3H3/t12-,16+,17-,22-,23-,24+,26-,28+,29+/m1/s1
Stored Murcko scaffold: O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4C(OC6OC7COCOC7CC6)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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.798; 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 · 11957527