Structure of molecule 47970

Molecule card · MolClass #47970

24786971

24786971: 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
24786971Mitochondrial Fusion · compound_name
MolClass ID
47970
InChIKey
HIJGMKKAFIMROI-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c2nc(N)n(n2)C(=O)c3cccs3
Standard InChI
InChI=1S/C14H12N4OS/c1-9-4-6-10(7-5-9)12-16-14(15)18(17-12)13(19)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
Stored Murcko scaffold
n1cn(nc1-c2ccccc2)[CH]c3sccc3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
102.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.338 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.086
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 · 24786971