Molecule card · MolClass #42653

24811250

24811250: 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: 24811250Mitochondrial Fusion · compound_name
MolClass ID: 42653
InChIKey: FQJJAFNVQHTDEM-UHFFFAOYSA-N
Canonical SMILES: CN(C)N3C(N)=C(C#N)C(c1ccccc1)C=2C(=O)CCCC=23
Standard InChI: InChI=1S/C18H20N4O/c1-21(2)22-14-9-6-10-15(23)17(14)16(13(11-19)18(22)20)12-7-4-3-5-8-12/h3-5,7-8,16H,6,9-10,20H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC3=C2[CH]CCC3

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.

1917620#13042
1917621#13043
1583800#13143
1194684#13328
1576686#13452
1227178#16983
1986623#18467
22405090#43639
CCSCCOC(=O)C1C(c2ccc(Br)cc2)C2C(=O)CCCC=2NC=1C#152587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.672; 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 · 24811250