Molecule card · MolClass #51022

17410696

17410696: 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: 17410696Mitochondrial Fusion · compound_name
MolClass ID: 51022
InChIKey: FBNNZKGOMDHCRN-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1cc(c(cc1Cl)Cl)n2nc(nc2(C))C(=O)Nc3cccc(c3)Cl
Standard InChI: InChI=1S/C19H17Cl3N4O2/c1-10(2)28-17-9-16(14(21)8-15(17)22)26-11(3)23-18(25-26)19(27)24-13-6-4-5-12(20)7-13/h4-10H,1-3H3,(H,24,27)
Stored Murcko scaffold: n1cn(nc1[CH]Nc2ccccc2)-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.

1712053#18468
17402906#35190
17403070#51185

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: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.723 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.501; 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 · 17410696