Molecule card · MolClass #38652

17414841

17414841: 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: 17414841Mitochondrial Fusion · compound_name
MolClass ID: 38652
InChIKey: IRMRHURVQVRIBT-UHFFFAOYSA-N
Canonical SMILES: CCc1ccc(cc1)C2(C)(N(N=C(NC(C)=O)S2)C(C)=O)
Standard InChI: InChI=1S/C15H19N3O2S/c1-5-12-6-8-13(9-7-12)15(4)18(11(3)20)17-14(21-15)16-10(2)19/h6-9H,5H2,1-4H3,(H,16,17,19)
Stored Murcko scaffold: N=1[N]C(SC1)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.

22414580#27702
24805786#30026
17408290#37258
24784735#38223

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.74; 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 · 17414841