Molecule card · MolClass #45005

4243383

4243383: 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: 4243383Mitochondrial Fusion · compound_name
MolClass ID: 45005
InChIKey: DXDHCNAJXKSPND-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N4C(=O)c2cccnc2C4(Nc3ccc(F)cc3)
Standard InChI: InChI=1S/C21H18FN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
Stored Murcko scaffold: n1cccc2[CH]N(c3ccccc3)C(Nc4ccccc4)c12

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.

4245703#44446
4250757#45043
14738011#46650

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.857; 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 · 4243383