Molecule card · MolClass #39846

24785698

24785698: 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: 24785698Mitochondrial Fusion · compound_name
MolClass ID: 39846
InChIKey: CTEQCDVQLGSRLC-UHFFFAOYSA-N
Canonical SMILES: C=CCN1C(=O)c2cc(CC)sc2(N=C1SCC#N)
Standard InChI: InChI=1S/C13H13N3OS2/c1-3-6-16-12(17)10-8-9(4-2)19-11(10)15-13(16)18-7-5-14/h3,8H,1,4,6-7H2,2H3
Stored Murcko scaffold: n1cnc2sccc2c1

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.

650309#11051
2063136#14967
24828330#26232
14742541#28692
852087#28820
22412547#29471
22402370#30380
26670112#31525
7972975#32765
7969576#32806
24832843#34577
24828597#37170
852579#37543
4252110#38521
7976128#38832
24785834#39102
24837975#39794
22413894#40531
4242701#41080
14726079#42168

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.198; 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 · 24785698