Structure of molecule 42707

Molecule card · MolClass #42707

24708014

24708014: 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
24708014Mitochondrial Fusion · compound_name
MolClass ID
42707
InChIKey
AFGQSDLHBNSGKG-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2=C(C)N(CCCC(=O)O)C(=O)NC2(c1cccs1)
Standard InChI
InChI=1S/C15H18N2O5S/c1-9-12(14(20)22-2)13(10-5-4-8-23-10)16-15(21)17(9)7-3-6-11(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,21)(H,18,19)
Stored Murcko scaffold
[N]1C=CC(N[CH]1)c2sccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
124.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.481
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 · 24708014