Molecule card · MolClass #36746

17412098

17412098: 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: 17412098Mitochondrial Fusion · compound_name
MolClass ID: 36746
InChIKey: MYANWAWAWYZYAV-UHFFFAOYSA-N
Canonical SMILES: CC(C(=O)NC1=C(C)N(C)N(C1(=O))c2ccccc2)n3nc(c(c3(C))Br)[N+](=O)[O-]
Standard InChI: InChI=1S/C18H19BrN6O4/c1-10-14(19)16(25(28)29)21-23(10)12(3)17(26)20-15-11(2)22(4)24(18(15)27)13-8-6-5-7-9-13/h5-9,12H,1-4H3,(H,20,26)
Stored Murcko scaffold: n1cccn1C[CH]NC2=CNN([CH]2)c3ccccc3

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.

17413710#35159
24785359#36272
17508471#37410
24836129#37418

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.12; 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 · 17412098