Molecule card · MolClass #41452

24782292

24782292: 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: 24782292Mitochondrial Fusion · compound_name
MolClass ID: 41452
InChIKey: KPVJTPPMQOURJP-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)n3nnc2C(=O)N(C=Nc23)Cc4ccccn4
Standard InChI: InChI=1S/C17H14N6O/c1-12-5-4-7-14(9-12)23-16-15(20-21-23)17(24)22(11-19-16)10-13-6-2-3-8-18-13/h2-9,11H,10H2,1H3
Stored Murcko scaffold: n1nn(-c2ccccc2)c3N=CN([CH]c13)Cc4ncccc4

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.

24815963#41559
24815957#41560
24816049#42832

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.333 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.854; 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 · 24782292