Molecule card · MolClass #45619

14728296

14728296: 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: 14728296Mitochondrial Fusion · compound_name
MolClass ID: 45619
InChIKey: VDJQFGSCZLINHG-UHFFFAOYSA-N
Canonical SMILES: COc2cc1cccnc1c(c2)NCCCCCCCN
Standard InChI: InChI=1S/C17H25N3O/c1-21-15-12-14-8-7-11-20-17(14)16(13-15)19-10-6-4-2-3-5-9-18/h7-8,11-13,19H,2-6,9-10,18H2,1H3
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.911; 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 · 14728296