Molecule card · MolClass #42953

862109

862109: 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: 862109Mitochondrial Fusion · compound_name
MolClass ID: 42953
InChIKey: HCAJWNJRLIXXSL-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)CON1C(=O)c2ccccc2(N=C1SCC(=O)N(C)C)
Standard InChI: InChI=1S/C16H20N4O4S/c1-18(2)13(21)9-24-20-15(23)11-7-5-6-8-12(11)17-16(20)25-10-14(22)19(3)4/h5-8H,9-10H2,1-4H3
Stored Murcko scaffold: n1cnc2ccccc2c1

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.

tiacrilast#1239
491-36-1#5552
2121738#11648
3652425#12336
3652455#12341
1913396#12451
1913398#14855
1776236#14872
1012560#14933
1617513#15158
1928355#15520
1372546#15589
1923411#15698
3022969#16441
1914970#16556
1976918#16992
2063800#17370
1487990#18169
17386614#26175
22405127#29736

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.137; 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 · 862109