Molecule card · MolClass #40694

17411134

17411134: 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: 17411134Mitochondrial Fusion · compound_name
MolClass ID: 40694
InChIKey: NQPHLODWYVCGRN-NVNXTCNLSA-N
Canonical SMILES: CC(=O)C=C(O)c1c(C)nn(c1(O))c2nc(cs2)c3ccc(C)cc3
Standard InChI: InChI=1S/C18H17N3O3S/c1-10-4-6-13(7-5-10)14-9-25-18(19-14)21-17(24)16(12(3)20-21)15(23)8-11(2)22/h4-9,23-24H,1-3H3/b15-8-
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-c3ccccc3

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.

829964#10665
1908158#16154
1909017#16973
22414366#27762
24820108#28052
47194128#29134
17411475#40691
24815007#47996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.118; 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 · 17411134