Molecule card · MolClass #42063

17407479

17407479: 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: 17407479Mitochondrial Fusion · compound_name
MolClass ID: 42063
InChIKey: QHGYPLBTCILRFL-UHFFFAOYSA-N
Canonical SMILES: CCOc1c2ccc(cc2(nn1(CCOC)))C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C22H21F6N3O3/c1-3-34-20-17-5-4-14(10-18(17)30-31(20)6-7-33-2)19(32)29-12-13-8-15(21(23,24)25)11-16(9-13)22(26,27)28/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,29,32)
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
17407116#39823
17407006#41766
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.87; 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 · 17407479