Structure of molecule 38808

Molecule card · MolClass #38808

17508527

17508527: 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
17508527Mitochondrial Fusion · compound_name
MolClass ID
38808
InChIKey
HTZSQZKOKLLZAK-UHFFFAOYSA-N
Canonical SMILES
COCCCNC(=O)c4cc2c(N=C1C=CC(C)=CN1C2(=O))nc4(NCC3CCCO3)
Standard InChI
InChI=1S/C22H27N5O4/c1-14-6-7-18-25-20-17(22(29)27(18)13-14)11-16(21(28)23-8-4-9-30-2)19(26-20)24-12-15-5-3-10-31-15/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,23,28)(H,24,26)
Stored Murcko scaffold
n1c2N=C3C=CC=CN3[CH]c2ccc1NCC4OCCC4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
105.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
425.482 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.638
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 · 17508527