Molecule card · MolClass #45812

4255022

4255022: 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: 4255022Mitochondrial Fusion · compound_name
MolClass ID: 45812
InChIKey: PORZWAKMDSHJPG-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(C)C2CC(=O)N(c1ccc(cc1)Cl)C2(=O)
Standard InChI: InChI=1S/C14H15ClN2O4/c1-16(8-13(19)21-2)11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11H,7-8H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]CC[CH]2

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.

27746-63-0#2676
6943-00-6#3057
24096-53-5#4678
15386-58-0#4999
112368-27-1#6891
17412038#37091
866015#44272
842445#44291
7974649#48385

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.861; 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 · 4255022