Molecule card · MolClass #9432

11957684

11957684: 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: 11957684P.falciparum Sensitivity · compound_name
MolClass ID: 9432
InChIKey: HWKROQUZSKPIKQ-MRXNPFEDSA-N
Canonical SMILES: CC1CCN(CC1)CCC2CCCN2S(=O)(=O)c3cccc(O)c3
Standard InChI: InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1
Stored Murcko scaffold: S(c1ccccc1)N2CCCC2CCN3CCCCC3

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.

LOPAC 01219#980
Cl.CC1CCN(CC1)CCC1CCCN1S(=O)(=O)c1cccc(O)c1#154076

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.83; 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 · 11957684