Molecule card · MolClass #47905

24821721

24821721: 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: 24821721Mitochondrial Fusion · compound_name
MolClass ID: 47905
InChIKey: PKPNLHDIGQCOAC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN2N=C(C)N(c1ccc(cc1)Cl)C2(=O)
Standard InChI: InChI=1S/C13H14ClN3O3/c1-3-20-12(18)8-16-13(19)17(9(2)15-16)11-6-4-10(14)5-7-11/h4-7H,3,8H2,1-2H3
Stored Murcko scaffold: n1ncn(c1)-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.

2063494#15917
1907901#16141
856688#27199
24836247#27809
26726419#28566
24797234#30230
17410287#30624
14729763#30722
24818789#30854
24806178#32750
24821242#33159
24821961#33466
856774#36869
24822010#39561
17409857#39575
14729915#39595
14733325#39643
849088#40761
14732043#40762
4254915#41891

View all molecules with this scaffold →

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: 62.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.419; 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 · 24821721