Structure of molecule 45246

Molecule card · MolClass #45246

24821124

24821124: 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
24821124Mitochondrial Fusion · compound_name
MolClass ID
45246
InChIKey
BJWZTJHKNDURSO-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)CN2CCn3nc(cc3(C2(=O)))C(=O)NC(C)C
Standard InChI
InChI=1S/C18H22N4O3/c1-12(2)19-17(23)15-10-16-18(24)21(8-9-22(16)20-15)11-13-4-6-14(25-3)7-5-13/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,23)
Stored Murcko scaffold
n1ccc2[CH]N(Cc3ccccc3)CCn12

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
76.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.393 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.115
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 · 24821124