Molecule card · MolClass #1604

Perhexiline maleate

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

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Perhexiline maleateFlucanozole Synergizer · compound_name
MolClass ID: 1604
InChIKey: CYXKNKQEMFBLER-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3
Standard InChI: InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2
Stored Murcko scaffold: N1CCCCC1CC(C2CCCCC2)C3CCCCC3

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.C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1#151938

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 12.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.471; 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 · Perhexiline maleate
Toxicity Benchmark
Dataset #5 · NOCAS_M431
Ames Categorization
Dataset #6 · 6724-53-4
BetaCell Transdifferentiation
Dataset #11 · 1158