Structure of molecule 40358

Molecule card · MolClass #40358

863348

863348: 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
863348Mitochondrial Fusion · compound_name
MolClass ID
40358
InChIKey
WPODMFNWOAQUAS-JRAZBQLBSA-N
Canonical SMILES
N#CC4C3C(=O)N(c1ccc2OCCOc2(c1))C(=O)C3C5c6ccccc6(C=CN45)
Standard InChI
InChI=1S/C23H17N3O4/c24-12-16-19-20(21-15-4-2-1-3-13(15)7-8-25(16)21)23(28)26(22(19)27)14-5-6-17-18(11-14)30-10-9-29-17/h1-8,11,16,19-21H,9-10H2/t16-,19+,20+,21?/m1/s1
Stored Murcko scaffold
O1c2ccc(cc2OCC1)N3[CH]C4CN5C=Cc6ccccc6C5C4[CH]3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
82.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.732
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 · 863348