Molecule card · MolClass #1611

Pergolide mesylate

Pergolide mesylate: 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: Pergolide mesylateFlucanozole Synergizer · compound_name
MolClass ID: 1611
InChIKey: Not recorded
Canonical SMILES: CCCN2CC(CC1c4cccc3[nH]cc(CC12)c34)CSC
Standard InChI: null
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4CCCNC4C3

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.

LOPAC 00512#655
LOPAC 00292#754
LOPAC 00301#910
LOPAC 01320#1150
S(-)-terguride hydrogen maleate#1938
569-26-6#2493
98931-07-8#3197
52517-34-7#5974
98931-06-7#6800
52517-34-7#7659
98931-06-7#8355
98931-07-8#8465
569-26-6#9030
11957722#9438
11957631#9444
47812#9680
6437377#9685
11533039#25991
11533045#35969
Cl.CN(C)S(=O)(=O)CC1CC2C(Cc3cn(C)c4cccc2c34)N(C)C1#153732

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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: 44.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.235; 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 · Pergolide mesylate