Molecule card · MolClass #49269

24814651

24814651: 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: 24814651Mitochondrial Fusion · compound_name
MolClass ID: 49269
InChIKey: LFLAWWCWAWCTAM-SUIAZJLOSA-N
Canonical SMILES: CC(C)C4=NN3C(=N)C(=Cc2cccn2(c1ccc(C)cc1))C(=O)N=C3S4
Standard InChI: InChI=1S/C20H19N5OS/c1-12(2)19-23-25-17(21)16(18(26)22-20(25)27-19)11-15-5-4-10-24(15)14-8-6-13(3)7-9-14/h4-12,21H,1-3H3/b16-11+,21-17?
Stored Murcko scaffold: N=1[CH]C(=Cc2cccn2-c3ccccc3)[CH]N4N=CSC14

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.

24814639#49270
24814455#49273

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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 · 24814651