Molecule card · MolClass #41291

17409513

17409513: 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: 17409513Mitochondrial Fusion · compound_name
MolClass ID: 41291
InChIKey: BLBCSIGPOQVMIW-UHFFFAOYSA-N
Canonical SMILES: Cc3nc(nc2c3(CCN2(c1ccc(cc1)C(F)(F)F)))SC
Standard InChI: InChI=1S/C15H14F3N3S/c1-9-12-7-8-21(13(12)20-14(19-9)22-2)11-5-3-10(4-6-11)15(16,17)18/h3-6H,7-8H2,1-2H3
Stored Murcko scaffold: n1cnc2c(c1)CCN2c3ccccc3

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.

24819675#31455
24820144#38262
17402688#38299
17411608#40176

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 54.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.269; 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 · 17409513