Molecule card · MolClass #49492

24798219

24798219: 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: 24798219Mitochondrial Fusion · compound_name
MolClass ID: 49492
InChIKey: UQGWXTAWOZSDBV-UHFFFAOYSA-N
Canonical SMILES: CC(NC(NCc1ccc(F)cc1)=S)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C20H27FN2S/c1-13(20-9-15-6-16(10-20)8-17(7-15)11-20)23-19(24)22-12-14-2-4-18(21)5-3-14/h2-5,13,15-17H,6-12H2,1H3,(H2,22,23,24)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]NCC23CC4CC(CC(C4)C2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.507 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.14; 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 · 24798219