Molecule card · MolClass #42937

24823178

24823178: 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: 24823178Mitochondrial Fusion · compound_name
MolClass ID: 42937
InChIKey: XYMKVTMOAYFVQM-UHFFFAOYSA-N
Canonical SMILES: NC(=O)CN(N=Nc1cccc(c1)[N+](=O)[O-])c2cccc(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N6O5/c15-14(21)9-18(11-4-2-6-13(8-11)20(24)25)17-16-10-3-1-5-12(7-10)19(22)23/h1-8H,9H2,(H2,15,21)
Stored Murcko scaffold: N(=Nc1ccccc1)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.

136-35-6#4509
56120-28-6#5484
1914334#12581
1914941#12661
1915201#12691
1914139#12833
1914135#12834
1914129#13632
1914187#13731
1914312#13736
1914134#13738
1914458#16597
26671142#30187
14734145#41505
14730847#41546
14731982#42649
14734320#43753
24814687#44520
17432519#48002

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 157.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.283 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.174; 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 · 24823178