Molecule card · MolClass #39426

24782150

24782150: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24782150Mitochondrial Fusion · compound_name
MolClass ID: 39426
InChIKey: DBFZKKQIMZIJAA-UHFFFAOYSA-N
Canonical SMILES: CCOc3cccc(CN2CCN(Cc1ccc(C)o1)C(CCO)C2)c3(O)
Standard InChI: InChI=1S/C21H30N2O4/c1-3-26-20-6-4-5-17(21(20)25)13-22-10-11-23(18(14-22)9-12-24)15-19-8-7-16(2)27-19/h4-8,18,24-25H,3,9-15H2,1-2H3
Stored Murcko scaffold: o1cccc1CN2CCN(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.

24800840#45231
24799164#48271
[O-][N+](=O)c1cc(OC)c(OC)cc1CN1CCN(CC1)Cc1occc1#151189

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.475 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.409; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24782150