Molecule card · MolClass #44504

14731270

14731270: 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: 14731270Mitochondrial Fusion · compound_name
MolClass ID: 44504
InChIKey: BLGRKRBYZXUSJC-UHFFFAOYSA-N
Canonical SMILES: COCCNc2ccnc1c2(cccc1Cl)
Standard InChI: InChI=1S/C12H13ClN2O/c1-16-8-7-14-11-5-6-15-12-9(11)3-2-4-10(12)13/h2-6H,7-8H2,1H3,(H,14,15)
Stored Murcko scaffold: n1cccc2ccccc12

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.698 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.203; 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 · 14731270