Molecule card · MolClass #39670

7971814

7971814: 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: 7971814Mitochondrial Fusion · compound_name
MolClass ID: 39670
InChIKey: SDELODFZJGGHRP-UHFFFAOYSA-N
Canonical SMILES: CCOc4ccccc4(c2nc(C(N)=O)c3nc(O)n(c1ccc(F)cc1)c3(n2))
Standard InChI: InChI=1S/C20H16FN5O3/c1-2-29-14-6-4-3-5-13(14)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-9-7-11(21)8-10-12/h3-10H,2H2,1H3,(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
7971929#41889
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: 116.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.212; 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 · 7971814