Structure of molecule 37009

Molecule card · MolClass #37009

24783279

24783279: 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
24783279Mitochondrial Fusion · compound_name
MolClass ID
37009
InChIKey
JEPXJOAPNYQAAZ-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCC3=NN4c1ccccc1N(CC(=O)c2cccs2)C4(=NC3(=O))
Standard InChI
InChI=1S/C18H14N4O4S/c23-14(15-6-3-9-27-15)10-21-12-4-1-2-5-13(12)22-18(21)19-17(26)11(20-22)7-8-16(24)25/h1-6,9H,7-8,10H2,(H,24,25)
Stored Murcko scaffold
N=1[CH]C=NN2C1N(c3ccccc32)C[CH]c4sccc4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
130.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.018
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 · 24783279