Molecule card · MolClass #42960

24810392

24810392: 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: 24810392Mitochondrial Fusion · compound_name
MolClass ID: 42960
InChIKey: IQEOBNYKHWMQLQ-UHFFFAOYSA-N
Canonical SMILES: Cc2nn(CCCC(=O)Nc1c(F)cc(F)cc1Br)c(C)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C15H15BrF2N4O3/c1-8-15(22(24)25)9(2)21(20-8)5-3-4-13(23)19-14-11(16)6-10(17)7-12(14)18/h6-7H,3-5H2,1-2H3,(H,19,23)
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
24810797#45359
24811597#45557
24781449#47046
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: 417.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.605; 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 · 24810392