Structure of molecule 51196

Molecule card · MolClass #51196

17401245

17401245: 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
17401245Mitochondrial Fusion · compound_name
MolClass ID
51196
InChIKey
UVNSEDVEFHGOJA-KLKIZMIFSA-N
Canonical SMILES
O=C(COc1ccccc1[N+](=O)[O-])NN=CC=Cc2ccco2
Standard InChI
InChI=1S/C15H13N3O5/c19-15(17-16-9-3-5-12-6-4-10-22-12)11-23-14-8-2-1-7-13(14)18(20)21/h1-10H,11H2,(H,17,19)/b5-3+,16-9+
Stored Murcko scaffold
N(=CC=Cc1occc1)N[CH]COc2ccccc2

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
106.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.281 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.54
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 · 17401245