Molecule card · MolClass #41422

14728256

14728256: 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: 14728256Mitochondrial Fusion · compound_name
MolClass ID: 41422
InChIKey: PEJRJQUKGKLAFJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C2=C(C)NC(=O)NC2(c1cc(ccc1(OCC#N))Br)
Standard InChI: InChI=1S/C15H14BrN3O3/c1-8-13(9(2)20)14(19-15(21)18-8)11-7-10(16)3-4-12(11)22-6-5-17/h3-4,7,14H,6H2,1-2H3,(H2,18,19,21)
Stored Murcko scaffold: c1ccc(cc1)C2C=CN[CH]N2

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.

LOPAC 01068#751
2962539#10284
1920105#13448
1938290#18412
46500569#28885
4257179#32501
14746069#48791
4263509#52030
CCCCOC(=O)C1C(NC(=O)NC=1C)c1ccc(OCC)cc1#152331
CC1NC(=O)NC(c2ccc(Cl)cc2)C=1C(=O)OCC(F)(F)F#152339
CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC(F)(F)F#152385
CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1#153373

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: 91.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.194 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.955; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728256