Molecule card · MolClass #52385

859523

859523: 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: 859523Mitochondrial Fusion · compound_name
MolClass ID: 52385
InChIKey: ACVMJYMVYNOSNH-UHFFFAOYSA-N
Canonical SMILES: C=CCN(CC=C)c1nc2ccccc2(nc1(C(C#N)C(=O)OCCOC))
Standard InChI: InChI=1S/C20H22N4O3/c1-4-10-24(11-5-2)19-18(15(14-21)20(25)27-13-12-26-3)22-16-8-6-7-9-17(16)23-19/h4-9,15H,1-2,10-13H2,3H3
Stored Murcko scaffold: n1ccnc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.226; 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 · 859523