Molecule card · MolClass #41210

17513104

17513104: 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: 17513104Mitochondrial Fusion · compound_name
MolClass ID: 41210
InChIKey: PDZSBYQMTGBASS-UHFFFAOYSA-O
Canonical SMILES: Cc1ccc(cc1)c4c[n+](CC(=O)Nc2nc(cs2)c3ccc(F)cc3)c5CCCn45
Standard InChI: InChI=1S/C24H21FN4OS/c1-16-4-6-18(7-5-16)21-13-28(23-3-2-12-29(21)23)14-22(30)27-24-26-20(15-31-24)17-8-10-19(25)11-9-17/h4-11,13,15H,2-3,12,14H2,1H3/p+1
Stored Murcko scaffold: n1c(scc1-c2ccccc2)N[CH]C[n+]3cc(-c4ccccc4)n5c3CCC5

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.

17513062#40379
17514070#41214

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.217; 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 · 17513104