Molecule card · MolClass #41080

4242701

4242701: 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: 4242701Mitochondrial Fusion · compound_name
MolClass ID: 41080
InChIKey: QYFKEZSHWMEKFG-UHFFFAOYSA-N
Canonical SMILES: CCCCN(C)C(=O)CN2C=Nc1c(cc(C)s1)C2(=O)
Standard InChI: InChI=1S/C14H19N3O2S/c1-4-5-6-16(3)12(18)8-17-9-15-13-11(14(17)19)7-10(2)20-13/h7,9H,4-6,8H2,1-3H3
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
24785698#39846
22413894#40531
14726079#42168

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.014; 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 · 4242701