Structure of molecule 47617

Molecule card · MolClass #47617

24823864

24823864: 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
24823864Mitochondrial Fusion · compound_name
MolClass ID
47617
InChIKey
LDAOVZVPXDAFQK-UHFFFAOYSA-N
Canonical SMILES
NNC(=O)c1ccc(c(c1)[N+](=O)[O-])N3CCc2ccccc23
Standard InChI
InChI=1S/C15H14N4O3/c16-17-15(20)11-5-6-13(14(9-11)19(21)22)18-8-7-10-3-1-2-4-12(10)18/h1-6,9H,7-8,16H2,(H,17,20)
Stored Murcko scaffold
c1ccc(cc1)N2c3ccccc3CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
101.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.297 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.062
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 · 24823864