Molecule card · MolClass #52152

4248580

4248580: 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: 4248580Mitochondrial Fusion · compound_name
MolClass ID: 52152
InChIKey: RPDSJPMMXLLMAO-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)c2c1cc(CC)ccn1c(C(=O)OC)c2S(=O)(=O)CCC
Standard InChI: InChI=1S/C18H25NO6S2/c1-5-10-26(21,22)16-14-12-13(7-3)8-9-19(14)15(18(20)25-4)17(16)27(23,24)11-6-2/h8-9,12H,5-7,10-11H2,1-4H3
Stored Murcko scaffold: c1ccn2cccc2c1

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.

2061042#17512
22405207#26632
4241402#27757
17386340#28309
24828615#33459
851397#36612
24828475#37475
24818268#37990
17406865#42115

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.776; 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 · 4248580