Molecule card · MolClass #37549

17407045

17407045: 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: 17407045Mitochondrial Fusion · compound_name
MolClass ID: 37549
InChIKey: NISDHZGGBVRCCW-UHFFFAOYSA-N
Canonical SMILES: Cc2nnc(c3nn(c1ccccc1)c(C)c23)S
Standard InChI: InChI=1S/C13H12N4S/c1-8-11-9(2)17(10-6-4-3-5-7-10)16-12(11)13(18)15-14-8/h3-7H,1-2H3,(H,15,18)
Stored Murcko scaffold: n1ncc2cn(nc2c1)-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.

22412087#28538
22412399#33150
22412368#37248
17387961#37360
22412489#37638
17409222#37910
22412369#40140

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.767; 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 · 17407045