Molecule card · MolClass #40970

22406410

22406410: 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: 22406410Mitochondrial Fusion · compound_name
MolClass ID: 40970
InChIKey: HFEFYPXGHQLMIM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2C(C)=Nc3ccccc3(NC=2(NC(=O)Cc1ccc(cc1)OC))
Standard InChI: InChI=1S/C22H23N3O4/c1-4-29-22(27)20-14(2)23-17-7-5-6-8-18(17)24-21(20)25-19(26)13-15-9-11-16(28-3)12-10-15/h5-12,24H,4,13H2,1-3H3,(H,25,26)
Stored Murcko scaffold: N1=CC=C(N[CH]Cc2ccccc2)Nc3ccccc13

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.

22404551#33947
24828211#41005

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 89.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.524; 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 · 22406410