Structure of molecule 41755

Molecule card · MolClass #41755

24799451

24799451: 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
24799451Mitochondrial Fusion · compound_name
MolClass ID
41755
InChIKey
NXVQRYUSFIPXKY-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)OCC2CCCN(C2)Cc4nc(CC3CC3)no4
Standard InChI
InChI=1S/C20H27N3O3/c1-24-17-6-8-18(9-7-17)25-14-16-3-2-10-23(12-16)13-20-21-19(22-26-20)11-15-4-5-15/h6-9,15-16H,2-5,10-14H2,1H3
Stored Murcko scaffold
n1oc(nc1CC2CC2)CN3CCCC(COc4ccccc4)C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
60.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.568
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 · 24799451