Molecule card · MolClass #39326

4247778

4247778: 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: 4247778Mitochondrial Fusion · compound_name
MolClass ID: 39326
InChIKey: YWILDHKVGNZISD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(C)N3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O)
Standard InChI: InChI=1S/C16H16ClN5O3/c1-3-25-16(24)10(2)21-9-18-14-13(15(21)23)19-20-22(14)8-11-4-6-12(17)7-5-11/h4-7,9-10H,3,8H2,1-2H3
Stored Murcko scaffold: n1nn(c2ncncc12)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.

4246882#32633
4242346#39294
4249724#40432
844310#40446
4246986#41461
843302#41837
848509#45021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.783 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.288; 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 · 4247778