Structure of molecule 45702

Molecule card · MolClass #45702

22402671

22402671: 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
22402671Mitochondrial Fusion · compound_name
MolClass ID
45702
InChIKey
BQBULHXGWYTPGS-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)NC(=O)C1=CN(C(=O)NC1(=O))C(CC)CO
Standard InChI
InChI=1S/C12H17N3O6/c1-3-7(6-16)15-5-8(9(17)13-11(15)19)10(18)14-12(20)21-4-2/h5,7,16H,3-4,6H2,1-2H3,(H,13,17,19)(H,14,18,20)
Stored Murcko scaffold
[N]1C=C[CH]N[CH]1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
125.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.28 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.601
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 · 22402671