Structure of molecule 37842

Molecule card · MolClass #37842

22412582

22412582: 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
22412582Mitochondrial Fusion · compound_name
MolClass ID
37842
InChIKey
CLBYWVGOVKLLAU-UNOMPAQXSA-N
Canonical SMILES
O=C2NN3C(=O)C=4CCCC=4(N=C3(C2(=NNc1cccc(c1)Cl)))
Standard InChI
InChI=1S/C15H12ClN5O2/c16-8-3-1-4-9(7-8)18-19-12-13-17-11-6-2-5-10(11)15(23)21(13)20-14(12)22/h1,3-4,7,18H,2,5-6H2,(H,20,22)/b19-12-
Stored Murcko scaffold
N(Nc1ccccc1)=C2[CH]NN3[CH]C4=C(N=C23)CCC4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
86.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.742 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.337
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 · 22412582