Molecule card · MolClass #48001

24809398

24809398: 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: 24809398Mitochondrial Fusion · compound_name
MolClass ID: 48001
InChIKey: XRLRXNYXYSBOAZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))c2nc(C)sc2(CC(=O)O)
Standard InChI: InChI=1S/C14H15NO4S/c1-8-15-14(12(20-8)7-13(16)17)9-4-5-10(18-2)11(6-9)19-3/h4-6H,7H2,1-3H3,(H,16,17)
Stored Murcko scaffold: n1cscc1-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.

52253-69-7#4859
26049-71-8#5282
Y-G19#9135
16#9148
17#9149
18#9150
19#9151
1945552#15973
1217935#17602
2066154#18438
ZINC04294043#23556
4854-0030#24416
14745774#35235
14741495#38539
24827915#49054
24821915#49144
22409642#49997
17512466#50439
17431837#50835
14729795#51767

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 96.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.331; 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 · 24809398