Molecule card · MolClass #1750

Nicergoline

Nicergoline: 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: NicergolineFlucanozole Synergizer · compound_name
124971548Liver Toxcicity · compound_name
MolClass ID: 1750
InChIKey: YSEXMKHXIOCEJA-FVFQAYNVSA-N
Canonical SMILES: COC45(CC(COC(=O)c1cncc(c1)Br)CN(C)C5(Cc2cn(C)c3cccc4(c23)))
Standard InChI: InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
Stored Murcko scaffold: n1cccc(c1)[CH]OCC2CNC3Cc4c[nH]c5cccc(c54)C3C2

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.

COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13#155287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.588; 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 · Nicergoline
Liver Toxcicity
Dataset #17 · 124971548