Structure of molecule 39782

Molecule card · MolClass #39782

24829956

24829956: 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
24829956Mitochondrial Fusion · compound_name
MolClass ID
39782
InChIKey
RSMCQGMWTWXNOG-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OC2OCCOC2(NC(Nc1cccc(c1)C(F)(F)F)=S)
Standard InChI
InChI=1S/C14H15F3N2O4S/c1-8(20)23-12-11(21-5-6-22-12)19-13(24)18-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,11-12H,5-6H2,1H3,(H2,18,19,24)
Stored Murcko scaffold
O1CCOC(N[CH]Nc2ccccc2)C1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
100.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
364.342 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.405
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 · 24829956