Structure of molecule 24010

Molecule card · MolClass #24010

HMDB01497

HMDB01497: 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
HMDB01497Metabolite Likeness · compound_name
MolClass ID
24010
InChIKey
RWFBQHICRCUQJJ-UHFFFAOYSA-N
Canonical SMILES
C[N+]2([O-])(CCCC2(c1cccnc1))
Standard InChI
InChI=1S/C10H14N2O/c1-12(13)7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
Stored Murcko scaffold
n1cccc(c1)C2CCC[NH2+]2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
35.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
178.231 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.449
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 · HMDB01497