Structure of molecule 18332

Molecule card · MolClass #18332

3119383

3119383: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24789009Mitochondrial Fusion · compound_name
MolClass ID
18332
InChIKey
KBRGXJKXOFPNJO-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C=2C(C)=[N+]([O-])C(C)(C)[N+]=2([O-])
Standard InChI
InChI=1S/C13H16N2O2/c1-9-5-7-11(8-6-9)12-10(2)14(16)13(3,4)15(12)17/h5-8H,1-4H3
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
1
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
1.292
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3119383

  • Mitochondrial Fusion

    Dataset #19 · 24789009