Molecule card · MolClass #49638

24788817

24788817: 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: 24788817Mitochondrial Fusion · compound_name
MolClass ID: 49638
InChIKey: QQDGUGJEHAJZGR-UHFFFAOYSA-N
Canonical SMILES: CC1CCCCN1c4nc(C)nc3c4(c(C)c(C(=O)Nc2ccccc2C(F)(F)F)s3)
Standard InChI: InChI=1S/C22H23F3N4OS/c1-12-8-6-7-11-29(12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-10-5-4-9-15(16)22(23,24)25/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,28,30)
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]Nc3ccccc3)N4CCCCC4

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.

1480114#15397
3120281#16655
24788759#49637
24788815#49639
24781483#49803

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.991; 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 · 24788817