Molecule card · MolClass #35728

24820454

24820454: 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: 24820454Mitochondrial Fusion · compound_name
MolClass ID: 35728
InChIKey: AUJVVIZMWNEOEA-UHFFFAOYSA-N
Canonical SMILES: CC=1C=CC2=NC(=NC(=O)N2(C=1))SC
Standard InChI: InChI=1S/C9H9N3OS/c1-6-3-4-7-10-8(14-2)11-9(13)12(7)5-6/h3-5H,1-2H3
Stored Murcko scaffold: N1=CN=C2C=CC=CN2[CH]1

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.

17409880#28177
24821422#28458
4254446#28592
24821379#35962
24821418#36668
24821386#37599
17409401#38056
24821429#38316

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 70.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 207.254 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.486; 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 · 24820454