Structure of molecule 24253

Molecule card · MolClass #24253

HMDB12139

HMDB12139: 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
HMDB12139Metabolite Likeness · compound_name
MolClass ID
24253
InChIKey
ZVJHJDDKYZXRJI-UHFFFAOYSA-O
Canonical SMILES
C1CC[N+]=C1
Standard InChI
InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1
Stored Murcko scaffold
C1=[NH+]CCC1

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
13.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
70.113 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.401
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.

  • Metabolite Likeness

    Dataset #15 · HMDB12139