Structure of molecule 38011

Molecule card · MolClass #38011

17407346

17407346: 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
17407346Mitochondrial Fusion · compound_name
MolClass ID
38011
InChIKey
OERNYXSSDXOMLH-OOJLDXBWSA-N
Canonical SMILES
CC1(CC1)C(=O)N4CC2(CC(=NO2)c3cccc(c3)[N+](=O)[O-])(CC4(C(=O)NCC(N)=O))
Standard InChI
InChI=1S/C20H23N5O6/c1-19(5-6-19)18(28)24-11-20(9-15(24)17(27)22-10-16(21)26)8-14(23-31-20)12-3-2-4-13(7-12)25(29)30/h2-4,7,15H,5-6,8-11H2,1H3,(H2,21,26)(H,22,27)/t15-,20?/m0/s1
Stored Murcko scaffold
N=1OC2(CC1c3ccccc3)CN([CH]C4CC4)CC2

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
6
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
157.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.406
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 · 17407346