Molecule card · MolClass #9455

11957584

11957584: 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: 11957584P.falciparum Sensitivity · compound_name
MolClass ID: 9455
InChIKey: MWIASLNTAGRGGA-OTALZHNTSA-N
Canonical SMILES: Cc1ccccc1N2CCN(CC2)S(=O)(=O)CC34(CCC(CC3(NC(=O)C(N)CCS(C)(=O)=O))C4(C)(C))
Standard InChI: InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20?,21-,23?,26+/m0/s1
Stored Murcko scaffold: S(N1CCN(c2ccccc2)CC1)CC34CCC(CC3)C4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.231; 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 · 11957584