Molecule card · MolClass #41889

7971929

7971929: 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: 7971929Mitochondrial Fusion · compound_name
MolClass ID: 41889
InChIKey: AGSLYHHRBWXGSE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)c3nc(C(N)=O)c4nc(O)n(c2ccc(F)cc2)c4(n3)
Standard InChI: InChI=1S/C20H16FN5O4/c1-29-12-7-8-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-10(21)4-6-11/h3-9H,1-2H3,(H2,22,27)(H,24,28)
Stored Murcko scaffold: n1cc2ncn(-c3ccccc3)c2nc1-c4ccccc4

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.

136112-70-4#8337
4245346#35432
4242477#35444
7971355#38585
7971814#39670
7970937#44264
7970578#44889

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.704; 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 · 7971929