Structure of molecule 48327

Molecule card · MolClass #48327

17413816

17413816: 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
17413816Mitochondrial Fusion · compound_name
MolClass ID
48327
InChIKey
CIPODXDHKDAWJH-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c4nn(c1ccc2OCCOc2(c1))[n+]([O-])c4(Nc3ccc(cc3)Cl)
Standard InChI
InChI=1S/C16H12ClN5O5/c17-10-1-3-11(4-2-10)18-15-16(22(24)25)19-20(21(15)23)12-5-6-13-14(9-12)27-8-7-26-13/h1-6,9,18H,7-8H2
Stored Murcko scaffold
n1cc(Nc2ccccc2)[nH+]n1-c3ccc4OCCOc4c3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
118.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.751 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.645
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 · 17413816