Molecule card · MolClass #37847

14727528

14727528: 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: 14727528Mitochondrial Fusion · compound_name
MolClass ID: 37847
InChIKey: NDAKIZSZMBHGQI-UHFFFAOYSA-N
Canonical SMILES: O=C(Cn1cc(cn1)[N+](=O)[O-])N2N=C(CC2(O)(C(F)F))C(F)F
Standard InChI: InChI=1S/C10H9F4N5O4/c11-8(12)6-1-10(21,9(13)14)18(16-6)7(20)4-17-3-5(2-15-17)19(22)23/h2-3,8-9,21H,1,4H2
Stored Murcko scaffold: n1cccn1C[CH]N2N=CCC2

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.

14719265#25973
22414181#35879
22412635#36523
14728186#39243
22412536#39735
22414197#42593

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 113.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.708; 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 · 14727528