Structure of molecule 38559

Molecule card · MolClass #38559

24800004

24800004: 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
24800004Mitochondrial Fusion · compound_name
MolClass ID
38559
InChIKey
ZEMZDVMHHGQLFY-UHFFFAOYSA-N
Canonical SMILES
COc3cccc(CN2CCNC(=O)C2(CC(=O)NCCn1cccn1))c3(OC)
Standard InChI
InChI=1S/C20H27N5O4/c1-28-17-6-3-5-15(19(17)29-2)14-24-11-8-22-20(27)16(24)13-18(26)21-9-12-25-10-4-7-23-25/h3-7,10,16H,8-9,11-14H2,1-2H3,(H,21,26)(H,22,27)
Stored Murcko scaffold
n1cccn1CCN[CH]CC2[CH]NCCN2Cc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
97.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.117
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 · 24800004