Structure of molecule 42786

Molecule card · MolClass #42786

24820660

24820660: 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
24820660Mitochondrial Fusion · compound_name
MolClass ID
42786
InChIKey
MIYKMNXXUFYOBL-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)NNC(=O)C2CC=CCC2(C(=O)O)
Standard InChI
InChI=1S/C15H18N2O5S/c1-10-6-8-11(9-7-10)23(21,22)17-16-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13,17H,4-5H2,1H3,(H,16,18)(H,19,20)
Stored Murcko scaffold
S(NN[CH]C1CC=CCC1)c2ccccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
120.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.808
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 · 24820660