Structure of molecule 42533

Molecule card · MolClass #42533

24825459

24825459: 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
24825459Mitochondrial Fusion · compound_name
MolClass ID
42533
InChIKey
APWZCJVARRPPAQ-OMCISZLKSA-N
Canonical SMILES
Cc2ccc(C=NNC(=O)Cn1ccc(n1)C(F)(F)F)o2
Standard InChI
InChI=1S/C12H11F3N4O2/c1-8-2-3-9(21-8)6-16-17-11(20)7-19-5-4-10(18-19)12(13,14)15/h2-6H,7H2,1H3,(H,17,20)/b16-6+
Stored Murcko scaffold
N(=Cc1occc1)N[CH]Cn2nccc2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
72.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.237 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.152
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 · 24825459