Molecule card · MolClass #44294

17401319

17401319: 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: 17401319Mitochondrial Fusion · compound_name
MolClass ID: 44294
InChIKey: UQLPJCJMLCXHQP-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2(O)(CC(=NN2(C(=O)c1ccc(cc1)Cl))C(C)C)
Standard InChI: InChI=1S/C15H17ClN2O4/c1-9(2)12-8-15(21,14(20)22-3)18(17-12)13(19)10-4-6-11(16)7-5-10/h4-7,9,21H,8H2,1-3H3
Stored Murcko scaffold: N1=CCCN1[CH]c2ccccc2

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.

17387843#28065
22411717#33728
14733397#41146
17412409#45643
22412768#45816
CCOC(=O)C1CC(O)(N(N=1)C(=O)c1cccc(OC)c1)C(C)(C)C#152420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 79.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.76 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.493; 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 · 17401319