Molecule card · MolClass #49736

24786023

24786023: 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: 24786023Mitochondrial Fusion · compound_name
MolClass ID: 49736
InChIKey: KFMJDHJYBJDNGN-JXMROGBWSA-N
Canonical SMILES: O=C2OC(=CC2(=Cc1ccc(o1)[N+](=O)[O-]))c3ccc(F)cc3
Standard InChI: InChI=1S/C15H8FNO5/c16-11-3-1-9(2-4-11)13-8-10(15(18)22-13)7-12-5-6-14(21-12)17(19)20/h1-8H/b10-7+
Stored Murcko scaffold: o1cccc1C=C2[CH]OC(=C2)c3ccccc3

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.

[O-][N+](=O)c1oc(cc1)C=c1cc(oc1=O)c1ccc(Br)cc1#153522

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.154; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24786023