Molecule card · MolClass #47046

24781449

24781449: 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: 24781449Mitochondrial Fusion · compound_name
MolClass ID: 47046
InChIKey: SQUKGKCKOKZBPD-UHFFFAOYSA-N
Canonical SMILES: Cc2nn(CCCC(=O)Nc1ccc(cc1(F))Br)c(C)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C15H16BrFN4O3/c1-9-15(21(23)24)10(2)20(19-9)7-3-4-14(22)18-13-6-5-11(16)8-12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)
Stored Murcko scaffold: n1cccn1CCC[CH]Nc2ccccc2

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.

17509775#41453
24810392#42960
24810797#45359
24811597#45557
17509282#47179
17509816#47252

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.444; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24781449