Molecule card · MolClass #1551

Diphemanil methylsulfate

Diphemanil methylsulfate: 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: Diphemanil methylsulfateFlucanozole Synergizer · compound_name
MolClass ID: 1551
InChIKey: LCTZPQRFOZKZNK-UHFFFAOYSA-N
Canonical SMILES: C[N+]1(C)(CCC(CC1)=C(c2ccccc2)c3ccccc3)
Standard InChI: InChI=1S/C20H24N/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3/q+1
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)=C3CC[NH2+]CC3

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.

[O-]S(=O)(=O)OC.C[N+]1(C)CCC(CC1)=C(c1ccccc1)c1ccccc1#155291

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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.

Flucanozole Synergizer
Dataset #3 · Diphemanil methylsulfate