Molecule card · MolClass #44749

4244761

4244761: 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: 4244761Mitochondrial Fusion · compound_name
MolClass ID: 44749
InChIKey: XMVIBURZSLZRNO-UHFFFAOYSA-N
Canonical SMILES: COCCNc2nc(nc1cc(OC)c(cc12)OC)S
Standard InChI: InChI=1S/C13H17N3O3S/c1-17-5-4-14-12-8-6-10(18-2)11(19-3)7-9(8)15-13(20)16-12/h6-7H,4-5H2,1-3H3,(H2,14,15,16,20)
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.297; 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 · 4244761