Structure of molecule 39747

Molecule card · MolClass #39747

22401739

22401739: 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
22401739Mitochondrial Fusion · compound_name
MolClass ID
39747
InChIKey
VBVDASHDENXCHT-SXGWCWSVSA-N
Canonical SMILES
CCOC(=O)C=C2N(CC(=O)NC(C)c1ccccc1)C(=O)CS2
Standard InChI
InChI=1S/C17H20N2O4S/c1-3-23-17(22)9-16-19(15(21)11-24-16)10-14(20)18-12(2)13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H,18,20)/b16-9-
Stored Murcko scaffold
S1[CH]N([CH]C1)C[CH]NCc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
101.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.778
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 · 22401739