Structure of molecule 50311

Molecule card · MolClass #50311

17517178

17517178: 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
17517178Mitochondrial Fusion · compound_name
MolClass ID
50311
InChIKey
YQKPBPOSPCEROS-UHFFFAOYSA-N
Canonical SMILES
CN(NC(Nc1ccc(cc1)OC(F)F)=S)C(Nc2ccc(cc2)OC(F)F)=S
Standard InChI
InChI=1S/C17H16F4N4O2S2/c1-25(17(29)23-11-4-8-13(9-5-11)27-15(20)21)24-16(28)22-10-2-6-12(7-3-10)26-14(18)19/h2-9,14-15H,1H3,(H,23,29)(H2,22,24,28)
Stored Murcko scaffold
[N]([CH]Nc1ccccc1)N[CH]Nc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
121.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
448.461 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.425
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17517178