Molecule card · MolClass #37749

24782193

24782193: 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: 24782193Mitochondrial Fusion · compound_name
MolClass ID: 37749
InChIKey: QNXUMGVJSSUNNF-UHFFFAOYSA-N
Canonical SMILES: CCn3ncc(CN2CCN(Cc1ccc(OC)c(C)c1(C))C(CCO)C2)c3(C)
Standard InChI: InChI=1S/C23H36N4O2/c1-6-27-19(4)21(13-24-27)14-25-10-11-26(22(16-25)9-12-28)15-20-7-8-23(29-5)18(3)17(20)2/h7-8,13,22,28H,6,9-12,14-16H2,1-5H3
Stored Murcko scaffold: n1cc(c[nH]1)CN2CCN(Cc3ccccc3)CC2

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.

24799266#28339
24800207#38558
24800350#41785
24798449#41787

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.558 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.579; 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 · 24782193