Molecule card · MolClass #46218

24834213

24834213: 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: 24834213Mitochondrial Fusion · compound_name
MolClass ID: 46218
InChIKey: NFUYWFZTLUOGQE-UHFFFAOYSA-N
Canonical SMILES: CC(C#N)Sc2nnc(C)n2(c1ccccc1)
Standard InChI: InChI=1S/C12H12N4S/c1-9(8-13)17-12-15-14-10(2)16(12)11-6-4-3-5-7-11/h3-7,9H,1-2H3
Stored Murcko scaffold: n1ncn(c1)-c2ccccc2

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.

2063494#15917
1907901#16141
856688#27199
24836247#27809
26726419#28566
24797234#30230
17410287#30624
14729763#30722
24818789#30854
24806178#32750
24821242#33159
24821961#33466
856774#36869
24822010#39561
17409857#39575
14729915#39595
14733325#39643
849088#40761
14732043#40762
4254915#41891

View all molecules with this scaffold →

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.428; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24834213