Molecule card · MolClass #41515

24811430

24811430: 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: 24811430Mitochondrial Fusion · compound_name
MolClass ID: 41515
InChIKey: XNHZVAYFCZQGAW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCN(C)c2cc(c1nonc1c2[N+](=O)[O-])SC(C)C
Standard InChI: InChI=1S/C14H18N4O5S/c1-8(2)24-11-7-10(17(4)5-6-22-9(3)19)14(18(20)21)13-12(11)15-23-16-13/h7-8H,5-6H2,1-4H3
Stored Murcko scaffold: n1onc2ccccc12

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.

597363#11144
379416#11163
1921467#15407
856173#27842
26669387#28514
864791#41689
865153#41936
7973714#43474
Nc1ccc2nonc2c1N#154539
NC(=S)c1ccc2nonc2c1#154606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.201; 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 · 24811430