Structure of molecule 38248

Molecule card · MolClass #38248

862608

862608: 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
862608Mitochondrial Fusion · compound_name
MolClass ID
38248
InChIKey
WIADSOZIOIEWLV-UHFFFAOYSA-N
Canonical SMILES
OC=5CCCC6=Nc2nn(c1ccccc1)c(O)c2C(c3ccc4OCOc4(c3))C=56
Standard InChI
InChI=1S/C23H19N3O4/c27-16-8-4-7-15-20(16)19(13-9-10-17-18(11-13)30-12-29-17)21-22(24-15)25-26(23(21)28)14-5-2-1-3-6-14/h1-3,5-6,9-11,19,27-28H,4,7-8,12H2
Stored Murcko scaffold
N=1c2nn(cc2C(c3ccc4OCOc4c3)C5=CCCCC15)-c6ccccc6

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
89.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.416 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.463
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 · 862608