Molecule card · MolClass #42325

16953909

16953909: 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: 16953909Mitochondrial Fusion · compound_name
MolClass ID: 42325
InChIKey: IHDJAEPYFYKDLJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NS(=O)(=O)CC12(CCC(CC1(=O))C2(C)(C))
Standard InChI: InChI=1S/C14H25NO3S/c1-12(2,3)15-19(17,18)9-14-7-6-10(8-11(14)16)13(14,4)5/h10,15H,6-9H2,1-5H3
Stored Murcko scaffold: [CH]1CC2CCC1C2

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.

79-92-5#4357
1195-79-5#4501
464-49-3#4915
79-92-5#9052
2063008#17264
1141872#17401
483#18996
4472#22816
7975938#27191
14731512#30466
22413590#32185
22413399#37978
4262257#42175
4255843#45920
862008#47323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.147; 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 · 16953909