Structure of molecule 44016

Molecule card · MolClass #44016

4265332

4265332: 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
4265332Mitochondrial Fusion · compound_name
MolClass ID
44016
InChIKey
MEOOCDYAVBRQEO-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(O)=C6C(C1)=Nc3nn(c2ccccc2)c(O)c3C6(c4ccc5OCOc5(c4)))
Standard InChI
InChI=1S/C25H23N3O4/c1-25(2)11-16-21(17(29)12-25)20(14-8-9-18-19(10-14)32-13-31-18)22-23(26-16)27-28(24(22)30)15-6-4-3-5-7-15/h3-10,20,29-30H,11-13H2,1-2H3
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
429.469 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.577
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 · 4265332