Structure of molecule 44234

Molecule card · MolClass #44234

17410013

17410013: 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
17410013Mitochondrial Fusion · compound_name
MolClass ID
44234
InChIKey
RXYRYWJRZADQGN-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(C)c3c(n1)sc(C(=O)NNS(=O)(=O)c2ccc(cc2)Br)c3n4cccc4
Standard InChI
InChI=1S/C20H17BrN4O3S2/c1-12-11-13(2)22-20-16(12)17(25-9-3-4-10-25)18(29-20)19(26)23-24-30(27,28)15-7-5-14(21)6-8-15/h3-11,24H,1-2H3,(H,23,26)
Stored Murcko scaffold
n1cccc2c1sc([CH]NNSc3ccccc3)c2-n4cccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
129.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
505.41 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.629
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 · 17410013