Structure of molecule 42518

Molecule card · MolClass #42518

24797276

24797276: 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
24797276Mitochondrial Fusion · compound_name
MolClass ID
42518
InChIKey
SYLXQOZTVCOTRB-SAPNQHFASA-N
Canonical SMILES
Cc3ccccc3(N=C1c2ccccc2(C(=O)C1[N+](=O)[O-]))
Standard InChI
InChI=1S/C16H12N2O3/c1-10-6-2-5-9-13(10)17-14-11-7-3-4-8-12(11)16(19)15(14)18(20)21/h2-9,15H,1H3/b17-14+
Stored Murcko scaffold
N(c1ccccc1)=C2c3ccccc3[CH]C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
72.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.279 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.797
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 · 24797276