Molecule card · MolClass #42415

17413231

17413231: 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: 17413231Mitochondrial Fusion · compound_name
MolClass ID: 42415
InChIKey: ZTWDBAHQZUHANY-UHFFFAOYSA-N
Canonical SMILES: CCCCN(c1ccccc1)c2ncnc(N)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C14H17N5O2/c1-2-3-9-18(11-7-5-4-6-8-11)14-12(19(20)21)13(15)16-10-17-14/h4-8,10H,2-3,9H2,1H3,(H2,15,16,17)
Stored Murcko scaffold: n1cnc(cc1)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.

50892-23-4#2433
65089-17-0#5755
762224#10711
1940169#17938
47195592#27031
47199324#29318
24826808#30035
26732562#30843
17411150#31926
17504534#32297
47199216#32387
47194401#33476
26664431#33640
17505375#35101
22400423#43652
17508955#46178
24816995#46211
AZM766#92747

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 98.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.243; 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 · 17413231