Structure of molecule 44859

Molecule card · MolClass #44859

14724953

14724953: 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
14724953Mitochondrial Fusion · compound_name
MolClass ID
44859
InChIKey
ZWONDVVKHCDBOQ-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(NC2=C(C)N(C)N(c1ccccc1)C2(=O))n4c5ccccc5(nc4(c3(C#N)))
Standard InChI
InChI=1S/C24H20N6O/c1-15-13-21(29-20-12-8-7-11-19(20)26-23(29)18(15)14-25)27-22-16(2)28(3)30(24(22)31)17-9-5-4-6-10-17/h4-13,27H,1-3H3
Stored Murcko scaffold
n1c2ccccc2n3c1cccc3NC4=CNN([CH]4)c5ccccc5

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
76.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
408.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.441
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 · 14724953