Molecule card · MolClass #41799

17508112

17508112: 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: 17508112Mitochondrial Fusion · compound_name
MolClass ID: 41799
InChIKey: JNPFNYVARVIJCE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc3c(c1)[n+](CC)c(C=CN(C)c2ccccc2)n3(CC)
Standard InChI: InChI=1S/C23H28N3O2/c1-5-25-20-14-13-18(23(27)28-7-3)17-21(20)26(6-2)22(25)15-16-24(4)19-11-9-8-10-12-19/h8-17H,5-7H2,1-4H3/q+1
Stored Murcko scaffold: c1ccc(cc1)NC=Cc2[nH]c3ccccc3[nH+]2

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.

17508514#33789
17409225#40364
22407781#41872
17403181#43018
17508156#43334

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.156; 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 · 17508112