Molecule card · MolClass #9621

439647

439647: 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: 439647P.falciparum Sensitivity · compound_name
MolClass ID: 9621
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl
Standard InChI: InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccccc2

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 01249#1075
3522#21921
3529#21928
4100#22459
4207-4386#24704
24783580#34718
14733532#51651
[O-][N+](=O)c1ccc(CC(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)C(O)=O)cc1#154991

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.849 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.163; 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 · 439647