Structure of molecule 44777

Molecule card · MolClass #44777

17407141

17407141: 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
17407141Mitochondrial Fusion · compound_name
MolClass ID
44777
InChIKey
NHYQBKKEJXZFIW-UHFFFAOYSA-N
Canonical SMILES
O=C(NCc1ccco1)C35(CN(Cc2ccccc2)CC5(C(=NO3)c4ccc(cc4)[N+](=O)[O-]))
Standard InChI
InChI=1S/C24H22N4O5/c29-23(25-13-20-7-4-12-32-20)24-16-27(14-17-5-2-1-3-6-17)15-21(24)22(26-33-24)18-8-10-19(11-9-18)28(30)31/h1-12,21H,13-16H2,(H,25,29)
Stored Murcko scaffold
N=1OC2([CH]NCc3occc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
110.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.841
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 · 17407141