Structure of molecule 46891

Molecule card · MolClass #46891

17386716

17386716: 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
17386716Mitochondrial Fusion · compound_name
MolClass ID
46891
InChIKey
CULWJOJITYRFFZ-XDHOZWIPSA-N
Canonical SMILES
CC(Cn1nc(cc1(C))[N+](=O)[O-])=NNC(=O)c2ccc(cc2)C(C)(C)C
Standard InChI
InChI=1S/C18H23N5O3/c1-12(11-22-13(2)10-16(21-22)23(25)26)19-20-17(24)14-6-8-15(9-7-14)18(3,4)5/h6-10H,11H2,1-5H3,(H,20,24)/b19-12+
Stored Murcko scaffold
N(=CCn1nccc1)N[CH]c2ccccc2

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.

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
102.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.79
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 · 17386716