Molecule card · MolClass #46848

4249677

4249677: 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: 4249677Mitochondrial Fusion · compound_name
MolClass ID: 46848
InChIKey: UOPJFDMAFDLZKQ-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(CN2C(=O)CCC2(C)(C(=O)NCc1cccnc1))
Standard InChI: InChI=1S/C20H23N3O3/c1-20(19(25)22-13-15-6-5-11-21-12-15)10-9-18(24)23(20)14-16-7-3-4-8-17(16)26-2/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,22,25)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2N([CH]CC2)Cc3ccccc3

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.

4240993#43929
14735672#48780

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.298; 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 · 4249677