Structure of molecule 42625

Molecule card · MolClass #42625

844830

844830: 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
844830Mitochondrial Fusion · compound_name
MolClass ID
42625
InChIKey
RJINJJTXFOGBME-UHFFFAOYSA-N
Canonical SMILES
CCc1nccn1S(=O)(=O)c2ccc3ccc(C)cc3(c2)
Standard InChI
InChI=1S/C16H16N2O2S/c1-3-16-17-8-9-18(16)21(19,20)15-7-6-13-5-4-12(2)10-14(13)11-15/h4-11H,3H2,1-2H3
Stored Murcko scaffold
n1ccn(Sc2ccc3ccccc3c2)c1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
60.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.377 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.505
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 844830