Molecule card · MolClass #39823

17407116

17407116: 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: 17407116Mitochondrial Fusion · compound_name
MolClass ID: 39823
InChIKey: NGUZPGUGCBZPAO-UHFFFAOYSA-N
Canonical SMILES: CCOc1c2ccc(cc2(nn1(C)))C(=O)NCc3ccc(cc3C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C20H17F6N3O2/c1-3-31-18-14-7-5-11(8-16(14)28-29(18)2)17(30)27-10-12-4-6-13(19(21,22)23)9-15(12)20(24,25)26/h4-9H,3,10H2,1-2H3,(H,27,30)
Stored Murcko scaffold: n1[nH]cc2ccc([CH]NCc3ccccc3)cc12

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.

17407484#38781
17407006#41766
17407479#42063
17407486#42885
17407466#43944
17407186#44746
17407496#45114
17407187#45133
17407067#45138
17407476#45253
17407122#46764
17410416#46833
17407026#47677

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.06; 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 · 17407116