Molecule card · MolClass #45196

7974256

7974256: 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: 7974256Mitochondrial Fusion · compound_name
MolClass ID: 45196
InChIKey: NNXJNBYACNXCRW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)n4nc(C)c3C(c2ccco2)C(C#N)=C(N)Oc34
Standard InChI: InChI=1S/C19H16N4O2/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-24-15)14(10-20)18(21)25-19/h3-9,17H,21H2,1-2H3
Stored Murcko scaffold: n1cc2c(OC=CC2c3occc3)n1-c4ccccc4

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.

14724373#43769
856830#43865

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 90 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.044; 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 · 7974256