Molecule card · MolClass #36093

17509413

17509413: 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: 17509413Mitochondrial Fusion · compound_name
MolClass ID: 36093
InChIKey: JLQUIXNDPZUYKC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(F))N5C(=O)c2c(ccs2)N(CC3=CC(=O)N4C=C(C=CC4(=N3))Cl)C5(=O)
Standard InChI: InChI=1S/C22H14ClFN4O3S/c1-12-2-4-15(9-16(12)24)28-21(30)20-17(6-7-32-20)26(22(28)31)11-14-8-19(29)27-10-13(23)3-5-18(27)25-14/h2-10H,11H2,1H3
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4sccc43)c5ccccc5

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.

17509412#38816
17509859#40339

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 101.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.89 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.105; 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 · 17509413