Structure of molecule 41227

Molecule card · MolClass #41227

24831908

24831908: 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
24831908Mitochondrial Fusion · compound_name
MolClass ID
41227
InChIKey
OFZCJBNIEPNVSY-UHFFFAOYSA-N
Canonical SMILES
CCCCN1C(N)=C(C(=O)NC1(=O))N(CCOC)C(=O)CN3C(C)Cc2ccccc23
Standard InChI
InChI=1S/C22H31N5O4/c1-4-5-10-26-20(23)19(21(29)24-22(26)30)25(11-12-31-3)18(28)14-27-15(2)13-16-8-6-7-9-17(16)27/h6-9,15H,4-5,10-14,23H2,1-3H3,(H,24,29,30)
Stored Murcko scaffold
[N]1[CH]N[CH]C([N][CH]CN2c3ccccc3CC2)=C1

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
108.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.513 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.942
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 · 24831908