Molecule card · MolClass #49637

24788759

24788759: 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: 24788759Mitochondrial Fusion · compound_name
MolClass ID: 49637
InChIKey: MRWFWRKWPIFMJW-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)c4nc(C)nc3c4(c(C)c(C(=O)Nc2cc(F)ccc2(C))s3)
Standard InChI: InChI=1S/C22H25FN4OS/c1-12-7-9-27(10-8-12)20-18-14(3)19(29-22(18)25-15(4)24-20)21(28)26-17-11-16(23)6-5-13(17)2/h5-6,11-12H,7-10H2,1-4H3,(H,26,28)
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
24788817#49638
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.501; 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 · 24788759