Molecule card · MolClass #50989

17412816

17412816: 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: 17412816Mitochondrial Fusion · compound_name
MolClass ID: 50989
InChIKey: GDBACTKUHTUEGA-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)C=3CC(c2ccc(F)cc2)N(N=3)c4ccc(cc4)S(N)(=O)=O
Standard InChI: InChI=1S/C23H22FN3O2S/c1-2-16-3-5-17(6-4-16)22-15-23(18-7-9-19(24)10-8-18)27(26-22)20-11-13-21(14-12-20)30(25,28)29/h3-14,23H,2,15H2,1H3,(H2,25,28,29)
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1c4ccccc4

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.

1913597#12470
1913903#12518
1913966#12532
1916232#12872
1917552#13027
1919112#13298
1919438#13336
87349211#34201
24796017#49512
17514481#50387
17412812#50987
17412815#50988
COc1ccc(cc1)C1CC(N(N=1)c1ccccc1)c1ccc(OC)c(OC)c1C(O)=O#151523

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: 84.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.11; 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 · 17412816