Molecule card · MolClass #37411

24816164

24816164: 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: 24816164Mitochondrial Fusion · compound_name
MolClass ID: 37411
InChIKey: LGZOZARSFKNPGL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)[N+]=4CC(O)(c2ccc(cc2)OC(F)F)N3CCCCC3=4
Standard InChI: InChI=1S/C21H23F2N2O3/c1-27-17-11-7-16(8-12-17)24-14-21(26,25-13-3-2-4-19(24)25)15-5-9-18(10-6-15)28-20(22)23/h5-12,20,26H,2-4,13-14H2,1H3/q+1
Stored Murcko scaffold: c1ccc(cc1)[N+]2=C3N(CCCC3)C(c4ccccc4)C2

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.

1982315#16922
24789964#26855
24816162#36151
24816531#36426
24816443#36697
COc1ccc(cc1)C1(O)C[N+](=C2CCCCN21)c1ccc(Br)cc1#151699

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.869; 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 · 24816164