Structure of molecule 40372

Molecule card · MolClass #40372

4251936

4251936: 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
4251936Mitochondrial Fusion · compound_name
MolClass ID
40372
InChIKey
OFKSATPCEULSNR-UHFFFAOYSA-N
Canonical SMILES
CCN(CC)CC(C)CNC(=O)CC(C(=O)N2CCc1ccccc12)n3ccnc3
Standard InChI
InChI=1S/C23H33N5O2/c1-4-26(5-2)16-18(3)15-25-22(29)14-21(27-13-11-24-17-27)23(30)28-12-10-19-8-6-7-9-20(19)28/h6-9,11,13,17-18,21H,4-5,10,12,14-16H2,1-3H3,(H,25,29)
Stored Murcko scaffold
n1ccn(c1)C[CH]N2c3ccccc3CC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
70.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.541 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.779
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 · 4251936