Structure of molecule 36812

Molecule card · MolClass #36812

22413095

22413095: 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
22413095Mitochondrial Fusion · compound_name
MolClass ID
36812
InChIKey
SZRPJZZINCPDGP-UHFFFAOYSA-N
Canonical SMILES
Cn1cc(c(n1)C(=O)Nc3cnn(Cc2ccc(F)cc2)c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C15H13FN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23)
Stored Murcko scaffold
n1cc(cn1Cc2ccccc2)N[CH]c3n[nH]cc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
107.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.301 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.474
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 · 22413095