Structure of molecule 37181

Molecule card · MolClass #37181

17511021

17511021: 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
17511021Mitochondrial Fusion · compound_name
MolClass ID
37181
InChIKey
NANYFGLPVQNYSC-UHFFFAOYSA-N
Canonical SMILES
CCCCN1CC3(C=CC(=O)C(C1)(C3(CC(=O)c2ccccc2))[N+](=O)[O-])[N+](=O)[O-]
Standard InChI
InChI=1S/C20H23N3O6/c1-2-3-11-21-13-19(22(26)27)10-9-18(25)20(14-21,23(28)29)17(19)12-16(24)15-7-5-4-6-8-15/h4-10,17H,2-3,11-14H2,1H3
Stored Murcko scaffold
c1ccc(cc1)[CH]CC2C3[CH]C=CC2CNC3

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
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
123.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.414 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.521
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 · 17511021