Structure of molecule 40509

Molecule card · MolClass #40509

24785458

24785458: 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
24785458Mitochondrial Fusion · compound_name
MolClass ID
40509
InChIKey
CVJSYIKBJYPVFP-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c1cnn(c1)c2nc(cc(n2)C(F)(F)F)c3ccco3
Standard InChI
InChI=1S/C12H6F3N5O3/c13-12(14,15)10-4-8(9-2-1-3-23-9)17-11(18-10)19-6-7(5-16-19)20(21)22/h1-6H
Stored Murcko scaffold
n1ccc(nc1-n2nccc2)-c3occc3

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
99.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.203 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.558
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 · 24785458