Structure of molecule 2000

Molecule card · MolClass #2000

Ondansetron Hydrochloride

Ondansetron Hydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Ondansetron HydrochlorideFlucanozole Synergizer · compound_name
103166621Liver Toxcicity · compound_name
MolClass ID
2000
InChIKey
FELGMEQIXOGIFQ-UHFFFAOYSA-N
Canonical SMILES
Cc4nccn4(CC1CCc3c(C1(=O))c2ccccc2n3(C))
Standard InChI
InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
Stored Murcko scaffold
n1ccn(c1)CC2[CH]c3c4ccccc4[nH]c3CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
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
39.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
293.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.793
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 · Ondansetron Hydrochloride

  • Liver Toxcicity

    Dataset #17 · 103166621

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM25