Structure of molecule 51444

Molecule card · MolClass #51444

14743586

14743586: 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
14743586Mitochondrial Fusion · compound_name
MolClass ID
51444
InChIKey
PFXIAXZFHKORFS-UHFFFAOYSA-N
Canonical SMILES
CC(CO)Nc1nc(nc3c1c2CCCc2s3)SCc4ccccc4
Standard InChI
InChI=1S/C19H21N3OS2/c1-12(10-23)20-17-16-14-8-5-9-15(14)25-18(16)22-19(21-17)24-11-13-6-3-2-4-7-13/h2-4,6-7,12,23H,5,8-11H2,1H3,(H,20,21,22)
Stored Murcko scaffold
n1cc2c(nc1SCc3ccccc3)sc4c2CCC4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
111.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
371.522 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.834
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 · 14743586