Structure of molecule 42863

Molecule card · MolClass #42863

22415289

22415289: 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
22415289Mitochondrial Fusion · compound_name
MolClass ID
42863
InChIKey
IRSXHSGQXIJUHP-NTCAYCPXSA-N
Canonical SMILES
CC(C)(C)n3cccc3(C=C2C(=O)NC(=O)N(c1ccccc1)C2(=O))
Standard InChI
InChI=1S/C19H19N3O3/c1-19(2,3)21-11-7-10-14(21)12-15-16(23)20-18(25)22(17(15)24)13-8-5-4-6-9-13/h4-12H,1-3H3,(H,20,23,25)/b15-12+
Stored Murcko scaffold
c1ccc(cc1)N2[CH]N[CH]C(=Cc3ccc[nH]3)[CH]2

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
5
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
71.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
337.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.814
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 · 22415289