Molecule card · MolClass #9605

657346

657346: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 657346P.falciparum Sensitivity · compound_name
855871Mitochondrial Fusion · compound_name
MolClass ID: 9605
InChIKey: COSSAOQSSXDIQW-JGVFFNPUSA-N
Canonical SMILES: CC1OCC(C[N+](C)(C)C)O1
Standard InChI: InChI=1S/C8H18NO2/c1-7-10-6-8(11-7)5-9(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8+/m0/s1
Stored Murcko scaffold: O1COCC1

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: 2; 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: 18.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 160.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.084; 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 · 657346
Mitochondrial Fusion
Dataset #19 · 855871