Molecule card · MolClass #44236

17510054

17510054: 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: 17510054Mitochondrial Fusion · compound_name
MolClass ID: 44236
InChIKey: KTFNRHSGFOZBKS-UHFFFAOYSA-N
Canonical SMILES: CC[N+](CC)(CC#Cc1ccccc1)CC(=O)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C21H23ClNO/c1-3-23(4-2,16-8-11-18-9-6-5-7-10-18)17-21(24)19-12-14-20(22)15-13-19/h5-7,9-10,12-15H,3-4,16-17H2,1-2H3/q+1
Stored Murcko scaffold: C(#CC[NH2+]C[CH]c1ccccc1)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.

17510288#43771
17507105#45792
17510520#47401

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.867 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.071; 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 · 17510054