Molecule card · MolClass #47677

17407026

17407026: 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: 17407026Mitochondrial Fusion · compound_name
MolClass ID: 47677
InChIKey: FVXQTTRTAAJDQD-UHFFFAOYSA-N
Canonical SMILES: CCCCn2nc1cc(ccc1c2(OCC))C(=O)NCc3ccc(cc3)OC(F)(F)F
Standard InChI: InChI=1S/C22H24F3N3O3/c1-3-5-12-28-21(30-4-2)18-11-8-16(13-19(18)27-28)20(29)26-14-15-6-9-17(10-7-15)31-22(23,24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H,26,29)
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
17407479#42063
17407486#42885
17407466#43944
17407186#44746
17407496#45114
17407187#45133
17407067#45138
17407476#45253
17407122#46764
17410416#46833

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.727; 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 · 17407026