Structure of molecule 46560

Molecule card · MolClass #46560

14737297

14737297: 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
14737297Mitochondrial Fusion · compound_name
MolClass ID
46560
InChIKey
JWEBEFQJHGKRSF-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C=2CC(ON=2)C(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O)
Standard InChI
InChI=1S/C22H22N4O4/c1-14-20(22(28)26(25(14)2)16-7-5-4-6-8-16)23-21(27)19-13-18(24-30-19)15-9-11-17(29-3)12-10-15/h4-12,19H,13H2,1-3H3,(H,23,27)
Stored Murcko scaffold
N=1OC([CH]NC2=CNN([CH]2)c3ccccc3)CC1c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
83.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.166
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 · 14737297