Molecule card · MolClass #47746

24782111

24782111: 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: 24782111Mitochondrial Fusion · compound_name
MolClass ID: 47746
InChIKey: VDQLWKSHZNCXFP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2nc(N)n(n2)C(=O)c3ccco3
Standard InChI: InChI=1S/C14H12N4O2/c1-9-4-6-10(7-5-9)12-16-14(15)18(17-12)13(19)11-3-2-8-20-11/h2-8H,1H3,(H2,15,16,17)
Stored Murcko scaffold: n1cn(nc1-c2ccccc2)[CH]c3occc3

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.

14718676#41103
14725995#42597
4259822#44285
24786972#46073

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.724; 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 · 24782111