Molecule card · MolClass #47164

14719352

14719352: 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: 14719352Mitochondrial Fusion · compound_name
MolClass ID: 47164
InChIKey: YGFLAGSTDGKPQS-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(OC))C3C(C#N)=C(N)Oc2cc(N)ccc23
Standard InChI: InChI=1S/C18H17N3O3/c1-22-14-5-3-4-12(17(14)23-2)16-11-7-6-10(20)8-15(11)24-18(21)13(16)9-19/h3-8,16H,20-21H2,1-2H3
Stored Murcko scaffold: O1C=CC(c2ccccc2)c3ccccc13

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.

649086#11069
14732499#51662

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.645; 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 · 14719352