Structure of molecule 44274

Molecule card · MolClass #44274

24805411

24805411: 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
24805411Mitochondrial Fusion · compound_name
MolClass ID
44274
InChIKey
JVIXAYVAZGZMCB-UHFFFAOYSA-N
Canonical SMILES
CCc2cc(C(=O)OC)c(NC(=O)CC1C(=O)N=C(N)S1)s2
Standard InChI
InChI=1S/C13H15N3O4S2/c1-3-6-4-7(12(19)20-2)11(21-6)15-9(17)5-8-10(18)16-13(14)22-8/h4,8H,3,5H2,1-2H3,(H,15,17)(H2,14,16,18)
Stored Murcko scaffold
N1=CSC([CH]1)C[CH]Nc2sccc2

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
164.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.122
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 · 24805411