Structure of molecule 49671

Molecule card · MolClass #49671

24788078

24788078: 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
24788078Mitochondrial Fusion · compound_name
MolClass ID
49671
InChIKey
WEFLGGCTSIPQQU-XSFVSMFZSA-N
Canonical SMILES
c1ccc(cc1)Nc3nc(NN=Cc2ccco2)nc(n3)N4CCCCC4
Standard InChI
InChI=1S/C19H21N7O/c1-3-8-15(9-4-1)21-17-22-18(25-20-14-16-10-7-13-27-16)24-19(23-17)26-11-5-2-6-12-26/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H2,21,22,23,24,25)/b20-14+
Stored Murcko scaffold
N(=Cc1occc1)Nc2nc(nc(n2)N3CCCCC3)Nc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
91.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.417 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.507
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 · 24788078