Structure of molecule 36678

Molecule card · MolClass #36678

24800098

24800098: 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
24800098Mitochondrial Fusion · compound_name
MolClass ID
36678
InChIKey
YGWXSXSOLSACMZ-UHFFFAOYSA-N
Canonical SMILES
CC(C)CCN1CCN(CC1(CCO))Cc3cccn3(c2cccnc2)
Standard InChI
InChI=1S/C21H32N4O/c1-18(2)7-11-24-13-12-23(16-20(24)8-14-26)17-21-6-4-10-25(21)19-5-3-9-22-15-19/h3-6,9-10,15,18,20,26H,7-8,11-14,16-17H2,1-2H3
Stored Murcko scaffold
n1cccc(c1)-n2cccc2CN3CCNCC3

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
4
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
44.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.385
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 · 24800098