Molecule card · MolClass #37697

24800227

24800227: 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: 24800227Mitochondrial Fusion · compound_name
MolClass ID: 37697
InChIKey: UQANRKGMGLONLZ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN2CCN(CC2(CCO))Cc4cccn4(c3cccnc3)
Standard InChI: InChI=1S/C24H30N4O2/c1-30-24-8-2-5-20(15-24)17-27-13-12-26(18-22(27)9-14-29)19-23-7-4-11-28(23)21-6-3-10-25-16-21/h2-8,10-11,15-16,22,29H,9,12-14,17-19H2,1H3
Stored Murcko scaffold: n1cccc(c1)-n2cccc2CN3CCN(Cc4ccccc4)CC3

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.

24799985#36852
24784119#38008

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: 406.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.152; 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 · 24800227