Structure of molecule 35687

Molecule card · MolClass #35687

858053

858053: 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
858053Mitochondrial Fusion · compound_name
MolClass ID
35687
InChIKey
ZBJZGOQXNMZXEK-LFIBNONCSA-N
Canonical SMILES
CC3(C)([N+]([O-])=C2c1ccccc1C(=NO)C2=[N+]([O-])C3(C)(C))
Standard InChI
InChI=1S/C15H17N3O3/c1-14(2)15(3,4)18(21)13-11(16-19)9-7-5-6-8-10(9)12(13)17(14)20/h5-8,19H,1-4H3/b16-11+
Stored Murcko scaffold
c1ccc2c(c1)[CH]C3=[NH+]CC[NH+]=C32

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
84.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.314 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.967
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 · 858053