Molecule card · MolClass #1462

Thioperamide maleate

Thioperamide maleate: 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: Thioperamide maleateFlucanozole Synergizer · compound_name
MolClass ID: 1462
InChIKey: JFAYRTHYLOZRNL-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)NC(N2CCC(CC2)C3C=NC=N3)=S
Standard InChI: InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-14H,1-9H2,(H,18,20)
Stored Murcko scaffold: N=1C=NC(C1)C2CCN([CH]NC3CCCCC3)CC2

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.

OC(=O)C=CC(O)=O.S=C(NC1CCCCC1)N1CCC(CC1)C1C=NC=N1#155243

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.448; 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.

Flucanozole Synergizer
Dataset #3 · Thioperamide maleate