Molecule card · MolClass #50903

17415620

17415620: 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: 17415620Mitochondrial Fusion · compound_name
MolClass ID: 50903
InChIKey: PRKHOEQTRRWUGV-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(c3cn(Cc2ccccc2(F))c4ccccc34)=S
Standard InChI: InChI=1S/C22H23FN2S/c1-16-10-12-24(13-11-16)22(26)19-15-25(21-9-5-3-7-18(19)21)14-17-6-2-4-8-20(17)23/h2-9,15-16H,10-14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)Cn2cc([CH]N3CCCCC3)c4ccccc42

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.

17506675#50637
17415659#50904

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.241; 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 · 17415620