Molecule card · MolClass #41559

24815963

24815963: 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: 24815963Mitochondrial Fusion · compound_name
MolClass ID: 41559
InChIKey: URRZGGAGQGOEHV-UHFFFAOYSA-N
Canonical SMILES: O=C3c4nnn(c1cccc(F)c1)c4(N=CN3(Cc2ccccn2))
Standard InChI: InChI=1S/C16H11FN6O/c17-11-4-3-6-13(8-11)23-15-14(20-21-23)16(24)22(10-19-15)9-12-5-1-2-7-18-12/h1-8,10H,9H2
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.

24782292#41452
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: 322.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.578; 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 · 24815963