Molecule card · MolClass #37631

17387759

17387759: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17387759Mitochondrial Fusion · compound_name
MolClass ID: 37631
InChIKey: LNYRXTMMCOETEA-UBKPWBPPSA-N
Canonical SMILES: COc2cc(cc(C=NNC(=O)C(C)n1cc(c(n1)OC)[N+](=O)[O-])c2(O))Br
Standard InChI: InChI=1S/C15H16BrN5O6/c1-8(20-7-11(21(24)25)15(19-20)27-3)14(23)18-17-6-9-4-10(16)5-12(26-2)13(9)22/h4-8,22H,1-3H3,(H,18,23)/b17-6+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]Cn2nccc2

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.

17513235#31111
22401474#34938
17386868#42922
17513323#43945
17513211#44577

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.358; 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 · 17387759