Structure of molecule 40839

Molecule card · MolClass #40839

14725412

14725412: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14725412Mitochondrial Fusion · compound_name
MolClass ID
40839
InChIKey
XNYXRJPOWCVJST-UHFFFAOYSA-N
Canonical SMILES
CC(C)=CCCC1=CCC2C(=O)NNC(=O)C2(C1)
Standard InChI
InChI=1S/C14H20N2O2/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(18)16-15-13(11)17/h4,6,11-12H,3,5,7-8H2,1-2H3,(H,15,17)(H,16,18)
Stored Murcko scaffold
C1=CCC2[CH]NN[CH]C2C1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
58.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.321 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.648
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 · 14725412