Structure of molecule 50677

Molecule card · MolClass #50677

17505443

17505443: 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
17505443Mitochondrial Fusion · compound_name
MolClass ID
50677
InChIKey
BJHSGVWKRXWNEU-UHFFFAOYSA-N
Canonical SMILES
CC(O)CNC2=Nc4c(C(=O)N2(CCc1ccccc1))c3CCCCCc3s4
Standard InChI
InChI=1S/C22H27N3O2S/c1-15(26)14-23-22-24-20-19(17-10-6-3-7-11-18(17)28-20)21(27)25(22)13-12-16-8-4-2-5-9-16/h2,4-5,8-9,15,26H,3,6-7,10-14H2,1H3,(H,23,24)
Stored Murcko scaffold
N1=CN([CH]c2c1sc3c2CCCCC3)CCc4ccccc4

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
5
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
93.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.536 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.43
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 · 17505443