Molecule card · MolClass #51004

17412676

17412676: 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: 17412676Mitochondrial Fusion · compound_name
MolClass ID: 51004
InChIKey: KRZGAZYYIQGGBD-UHFFFAOYSA-N
Canonical SMILES: Oc1ccccc1C(=O)Nc2ccc(OCC(F)(F)C(F)F)c(c2)C(F)(F)F
Standard InChI: InChI=1S/C17H12F7NO3/c18-15(19)16(20,21)8-28-13-6-5-9(7-11(13)17(22,23)24)25-14(27)10-3-1-2-4-12(10)26/h1-7,15,26H,8H2,(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccccc2

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.

LOPAC 01055#729
LOPAC 01083#794
24938-64-5#3104
2277-92-1#3269
87-10-5#6716
97-32-5#7733
756059#10716
650638#11046
307235#11169
1913217#11350
1774507#11361
1774502#11363
1774503#11371
1867038#11388
1315790#11408
1048033#11505
1409129#11541
525#11946
1409588#12464
1491311#12669

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.646; 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 · 17412676