Structure of molecule 48362

Molecule card · MolClass #48362

24834671

24834671: 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
24834671Mitochondrial Fusion · compound_name
MolClass ID
48362
InChIKey
DVQAGGSBKSJPCJ-UHFFFAOYSA-N
Canonical SMILES
CCc2cc1C(=O)N(CCC(C)C)C(Nc1s2)=S
Standard InChI
InChI=1S/C13H18N2OS2/c1-4-9-7-10-11(18-9)14-13(17)15(12(10)16)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,14,17)
Stored Murcko scaffold
[N]1[CH]Nc2sccc2[CH]1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
92.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.137
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 · 24834671