Structure of molecule 35706

Molecule card · MolClass #35706

14734885

14734885: 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
14734885Mitochondrial Fusion · compound_name
MolClass ID
35706
InChIKey
RFRPZHVXVBVCNC-UHFFFAOYSA-N
Canonical SMILES
CCC2(C)([N+]([O-])=C(C)C(c1ccccc1)=[N+]2([O-]))
Standard InChI
InChI=1S/C13H16N2O2/c1-4-13(3)14(16)10(2)12(15(13)17)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C=2C=[NH+]C[NH+]2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
232.279 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.48
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 · 14734885