Molecule card · MolClass #47286

14745930

14745930: 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: 14745930Mitochondrial Fusion · compound_name
MolClass ID: 47286
InChIKey: NPUKZPNLKRCUCX-UHFFFAOYSA-N
Canonical SMILES: N#Cc1ccc(cc1)CSC=5N=C(N)C(c2nc(cs2)c3ccccc3)C4(CCCCC4)C=5(C#N)
Standard InChI: InChI=1S/C28H25N5S2/c29-15-19-9-11-20(12-10-19)17-34-26-22(16-30)28(13-5-2-6-14-28)24(25(31)33-26)27-32-23(18-35-27)21-7-3-1-4-8-21/h1,3-4,7-12,18,24H,2,5-6,13-14,17H2,(H2,31,33)
Stored Murcko scaffold: N1=CC(c2nc(cs2)-c3ccccc3)C4(C=C1SCc5ccccc5)CCCCC4

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: 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: 152.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.33; 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 · 14745930