Molecule card · MolClass #40090

24817830

24817830: 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: 24817830Mitochondrial Fusion · compound_name
MolClass ID: 40090
InChIKey: SEDAEBBGVPWXMP-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)C(=O)c1cccn1c2cccc(c2(C#N))Cl
Standard InChI: InChI=1S/C15H12ClN3O2/c1-18(2)15(21)14(20)13-7-4-8-19(13)12-6-3-5-11(16)10(12)9-17/h3-8H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-n2cccc2

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.

1984148#15255
2070501#15849
2075302#16722
1569551#17242
2070078#17435
1948061#18007
14734873#27307
24782410#27811
17409803#28810
14733057#29623
26728398#29745
7977179#30800
24821736#30888
7972344#31402
847205#32502
24818315#32548
22404246#32638
17508950#33485
847834#37534
24818254#38925

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.728 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.208; 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 · 24817830