Molecule card · MolClass #37334

22405230

22405230: 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: 22405230Mitochondrial Fusion · compound_name
MolClass ID: 37334
InChIKey: RVAWCIVCQXQAJS-KEBDBYFISA-N
Canonical SMILES: Cc2cc(C)c(C=NN1C(C)=CC(C)=C(C#N)C1(=O))c(C)c2
Standard InChI: InChI=1S/C18H19N3O/c1-11-6-12(2)17(13(3)7-11)10-20-21-15(5)8-14(4)16(9-19)18(21)22/h6-8,10H,1-5H3/b20-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N2[CH]C=CC=C2

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.

14738909#32004
24802655#40270
14728308#41014
24781344#41036
24793282#41161
7978251#42420
24793261#44688
24792124#46019
22403551#47772

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.928; 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 · 22405230