Molecule card · MolClass #45043

4250757

4250757: 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: 4250757Mitochondrial Fusion · compound_name
MolClass ID: 45043
InChIKey: KPZXSMXLBZMPHW-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N4C(=O)c2cccnc2C4(Nc3ccc(C)cc3)
Standard InChI: InChI=1S/C22H21N3O2/c1-3-27-18-12-10-17(11-13-18)25-21(24-16-8-6-15(2)7-9-16)20-19(22(25)26)5-4-14-23-20/h4-14,21,24H,3H2,1-2H3
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
4243383#45005
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: 359.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.133; 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 · 4250757