Molecule card · MolClass #44945

861925

861925: 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: 861925Mitochondrial Fusion · compound_name
MolClass ID: 44945
InChIKey: QBKUVWSVPYWYIN-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)NC3(C(=O)NC2=C3(C(=O)NC(=O)N2(Cc1ccco1)))C(F)(F)F
Standard InChI: InChI=1S/C17H17F3N4O5/c1-15(2,3)12(26)23-16(17(18,19)20)9-10(21-13(16)27)24(14(28)22-11(9)25)7-8-5-4-6-29-8/h4-6H,7H2,1-3H3,(H,21,27)(H,23,26)(H,22,25,28)
Stored Murcko scaffold: o1cccc1CN2[CH]N[CH]C3=C2N[CH]C3

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.

4263502#43826
4243081#44901
862157#44924

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.792; 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 · 861925