Molecule card · MolClass #38522

24799910

24799910: 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: 24799910Mitochondrial Fusion · compound_name
MolClass ID: 38522
InChIKey: POCRBDYXSXNIKI-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN3CCN(Cc2ccon2)CC3(CCO)
Standard InChI: InChI=1S/C18H25N3O3/c1-23-18-4-2-3-15(11-18)12-21-8-7-20(14-17(21)5-9-22)13-16-6-10-24-19-16/h2-4,6,10-11,17,22H,5,7-9,12-14H2,1H3
Stored Murcko scaffold: n1occc1CN2CCN(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.

24798771#27258
24800646#37340
24798068#37693
24798444#37820

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.404; 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 · 24799910