Structure of molecule 50656

Molecule card · MolClass #50656

17506246

17506246: 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
17506246Mitochondrial Fusion · compound_name
MolClass ID
50656
InChIKey
PUZBQFZUVOFGBV-UHFFFAOYSA-N
Canonical SMILES
CC(C(=O)Nc2ccccc2(c1ccccc1))Sc3ccc(cc3)Cl
Standard InChI
InChI=1S/C21H18ClNOS/c1-15(25-18-13-11-17(22)12-14-18)21(24)23-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-15H,1H3,(H,23,24)
Stored Murcko scaffold
S(c1ccccc1)C[CH]Nc2ccccc2-c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
54.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.894 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.092
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 · 17506246