Molecule card · MolClass #36690

14745867

14745867: 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: 14745867Mitochondrial Fusion · compound_name
MolClass ID: 36690
InChIKey: LLBKCVSVBOBBNG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3c[n+]5CC(c2ccccc2)=C4CCCCn3c45
Standard InChI: InChI=1S/C23H23N2O/c1-26-19-12-10-18(11-13-19)22-16-24-15-21(17-7-3-2-4-8-17)20-9-5-6-14-25(22)23(20)24/h2-4,7-8,10-13,16H,5-6,9,14-15H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)-c2c[n+]3c4C(=C(c5ccccc5)C3)CCCCn24

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.

14743820#36430
14745311#37007

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 18.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.904; 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 · 14745867