Structure of molecule 9501

Molecule card · MolClass #9501

11601888

11601888: 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
11601888P.falciparum Sensitivity · compound_name
MolClass ID
9501
InChIKey
NZAMMJKYTYHSHN-HTQZYQBOSA-N
Canonical SMILES
CC1OC(C[N+](C)(C)C)CS1
Standard InChI
InChI=1S/C8H18NOS/c1-7-10-8(6-11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8-/m1/s1
Stored Murcko scaffold
O1CSCC1

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
34.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
176.301 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.582
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 · 11601888