Structure of molecule 45356

Molecule card · MolClass #45356

24829936

24829936: 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
24829936Mitochondrial Fusion · compound_name
MolClass ID
45356
InChIKey
JEQBSGLKPBGUDZ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))C2C(=C(C)N(C)C(=O)N2(C))[N+](=O)[O-]
Standard InChI
InChI=1S/C15H19N3O5/c1-9-13(18(20)21)14(17(3)15(19)16(9)2)10-6-7-11(22-4)12(8-10)23-5/h6-8,14H,1-5H3
Stored Murcko scaffold
[N]1[CH][N]C(C=C1)c2ccccc2

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
85.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.122
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 · 24829936