Structure of molecule 43462

Molecule card · MolClass #43462

17412082

17412082: 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
17412082Mitochondrial Fusion · compound_name
MolClass ID
43462
InChIKey
ACEQBHFVHBMCFK-UHFFFAOYSA-N
Canonical SMILES
CC(C(=O)Nc1ccc2OCOc2(c1))n3nc(c(c3(C))Br)[N+](=O)[O-]
Standard InChI
InChI=1S/C14H13BrN4O5/c1-7-12(15)13(19(21)22)17-18(7)8(2)14(20)16-9-3-4-10-11(5-9)24-6-23-10/h3-5,8H,6H2,1-2H3,(H,16,20)
Stored Murcko scaffold
n1cccn1C[CH]Nc2ccc3OCOc3c2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
108.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.181 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.556
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 · 17412082