Molecule card · MolClass #38133

26719747

26719747: 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: 26719747Mitochondrial Fusion · compound_name
MolClass ID: 38133
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Canonical SMILES: CCN2CCCC2(CNC(=O)c1cc(c(N)cc1(OC))S(=O)(=O)CC)
Standard InChI: InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCC2NCCC2

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.

LOPAC 00385#603
LOPAC 00308#971
LOPAC 00306#1005
Remoxipride Hydrochloride#1457
S(-)Eticlopride hydrochloride#1937
11663304#9499
688272#9603
CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.OC(C(O)C(O)=O)C(O)=O#153741
Cl.CCN1CCCC1CNC(=O)c1c(O)c(CC)cc(Cl)c1OC#155098
Cl.CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC#155237

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.081; 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 · 26719747