Molecule card · MolClass #46182

17411217

17411217: 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: 17411217Mitochondrial Fusion · compound_name
MolClass ID: 46182
InChIKey: XZFXTFBEKIULJK-UHFFFAOYSA-N
Canonical SMILES: Cc2noc(NC(=O)c1ccccc1)c2(C#N)
Standard InChI: InChI=1S/C12H9N3O2/c1-8-10(7-13)12(17-15-8)14-11(16)9-5-3-2-4-6-9/h2-6H,1H3,(H,14,16)
Stored Murcko scaffold: n1oc(cc1)N[CH]c2ccccc2

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.

17411495#44583
CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1#152157

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 78.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 227.219 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.029; 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 · 17411217