Molecule card · MolClass #46833

17410416

17410416: 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: 17410416Mitochondrial Fusion · compound_name
MolClass ID: 46833
InChIKey: KZJURKOYMNWKIS-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1c2ccc(cc2(nn1(C)))C(=O)NCc3ccc(cc3)OC
Standard InChI: InChI=1S/C20H21N3O3/c1-4-11-26-20-17-10-7-15(12-18(17)22-23(20)2)19(24)21-13-14-5-8-16(25-3)9-6-14/h4-10,12H,1,11,13H2,2-3H3,(H,21,24)
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
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: 65.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.317; 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 · 17410416