Structure of molecule 46680

Molecule card · MolClass #46680

17407308

17407308: 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
17407308Mitochondrial Fusion · compound_name
MolClass ID
46680
InChIKey
MMMHDVKNMWOUNI-UHFFFAOYSA-N
Canonical SMILES
O=C(NCc1cccc(c1)C(F)(F)F)C2CC(=NO2)c3ccccc3[N+](=O)[O-]
Standard InChI
InChI=1S/C18H14F3N3O4/c19-18(20,21)12-5-3-4-11(8-12)10-22-17(25)16-9-14(23-28-16)13-6-1-2-7-15(13)24(26)27/h1-8,16H,9-10H2,(H,22,25)
Stored Murcko scaffold
N=1OC([CH]NCc2ccccc2)CC1c3ccccc3

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
2
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
93.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.317 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.159
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 · 17407308