Molecule card · MolClass #41917

3713478

3713478: 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: 3713478Mitochondrial Fusion · compound_name
MolClass ID: 41917
InChIKey: GANDFHBWHQFNCX-UHFFFAOYSA-N
Canonical SMILES: OC(Cn1cncn1)c2ccc(cc2)Cl
Standard InChI: InChI=1S/C10H10ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7,10,15H,5H2
Stored Murcko scaffold: n1cnn(c1)CCc2ccccc2

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.

CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1#152115

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.659 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.466; 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 · 3713478