Structure of molecule 36243

Molecule card · MolClass #36243

4244011

4244011: 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
4244011Mitochondrial Fusion · compound_name
MolClass ID
36243
InChIKey
CBQDXHFRISTFID-UHFFFAOYSA-N
Canonical SMILES
Cc5ccccc5(CSc3nc4N=C1CCCC(O)=C1C(c2cccs2)n4(n3))
Standard InChI
InChI=1S/C21H20N4OS2/c1-13-6-2-3-7-14(13)12-28-21-23-20-22-15-8-4-9-16(26)18(15)19(25(20)24-21)17-10-5-11-27-17/h2-3,5-7,10-11,19,26H,4,8-9,12H2,1H3
Stored Murcko scaffold
n1c(nn2c1N=C3C(=CCCC3)C2c4sccc4)SCc5ccccc5

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
4
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
116.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
408.543 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.489
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 · 4244011