Structure of molecule 39046

Molecule card · MolClass #39046

3712483

3712483: 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
3712483Mitochondrial Fusion · compound_name
MolClass ID
39046
InChIKey
SIPZTURKENZOSR-UHFFFAOYSA-N
Canonical SMILES
CN(C)S(=O)(=O)c1cccc(c1)C(=O)C=2CCN3C(=CSC=23)c4ccccc4
Standard InChI
InChI=1S/C21H20N2O3S2/c1-22(2)28(25,26)17-10-6-9-16(13-17)20(24)18-11-12-23-19(14-27-21(18)23)15-7-4-3-5-8-15/h3-10,13-14H,11-12H2,1-2H3
Stored Murcko scaffold
S1C=C(c2ccccc2)N3C1=C([CH]c4ccccc4)CC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
91.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
412.528 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.114
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 · 3712483