Structure of molecule 40428

Molecule card · MolClass #40428

14746488

14746488: 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
14746488Mitochondrial Fusion · compound_name
MolClass ID
40428
InChIKey
ZRIWFNVWTLGLEO-UHFFFAOYSA-N
Canonical SMILES
COc1cc2c(C#N)c(nc(N)c2(c(N)n1))N3CCN(C)CC3
Standard InChI
InChI=1S/C15H19N7O/c1-21-3-5-22(6-4-21)15-10(8-16)9-7-11(23-2)19-13(17)12(9)14(18)20-15/h7H,3-6H2,1-2H3,(H2,17,19)(H2,18,20)
Stored Murcko scaffold
n1ccc2cc(ncc2c1)N3CCNCC3

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
117.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.358 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.672
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14746488