Molecule card · MolClass #36719

7973242

7973242: 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: 7973242Mitochondrial Fusion · compound_name
MolClass ID: 36719
InChIKey: XZSMHRAGXUUTQP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3nnn(c1nonc1(N))c3(c2ccccc2)
Standard InChI: InChI=1S/C13H12N6O3/c1-2-21-13(20)9-10(8-6-4-3-5-7-8)19(18-15-9)12-11(14)16-22-17-12/h3-7H,2H2,1H3,(H2,14,16)
Stored Murcko scaffold: n1nn(-c2nonc2)c(c1)-c3ccccc3

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.

4245246#35704
4250495#36024
14737477#37083
24809889#37117
24810784#37118
24810157#37120
4250041#37568
24781340#37826

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.666; 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 · 7973242