Molecule card · MolClass #41038

24808869

24808869: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24808869Mitochondrial Fusion · compound_name
MolClass ID: 41038
InChIKey: LLFZGCFBAOVAAN-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(C1CC(=O)NC(=C1(C#N))SCC(N)=O)s2
Standard InChI: InChI=1S/C13H13N3O2S2/c1-7-2-3-10(20-7)8-4-12(18)16-13(9(8)5-14)19-6-11(15)17/h2-3,8H,4,6H2,1H3,(H2,15,17)(H,16,18)
Stored Murcko scaffold: s1cccc1C2C=CN[CH]C2

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.

857879#39554
24790288#39591
7977761#40794
7974251#41409

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.182; 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 · 24808869