Structure of molecule 46002

Molecule card · MolClass #46002

22403952

22403952: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22403952Mitochondrial Fusion · compound_name
MolClass ID
46002
InChIKey
HTRYKZKXJBWFED-UHFFFAOYSA-N
Canonical SMILES
CN(c1ccccc1)C(=O)n3cnc2ccccc23
Standard InChI
InChI=1S/C15H13N3O/c1-17(12-7-3-2-4-8-12)15(19)18-11-16-13-9-5-6-10-14(13)18/h2-11H,1H3
Stored Murcko scaffold
[N]([CH]n1cnc2ccccc21)c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
38.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
251.284 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.036
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.

  • Mitochondrial Fusion

    Dataset #19 · 22403952