Molecule card · MolClass #44990

859762

859762: 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: 859762Mitochondrial Fusion · compound_name
MolClass ID: 44990
InChIKey: YBVRTJDBOZNSNT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3c4C(=O)N(C)C(=O)N(C)c4(cn3(c2ccccc2))
Standard InChI: InChI=1S/C21H19N3O3/c1-22-17-13-24(15-7-5-4-6-8-15)19(14-9-11-16(27-3)12-10-14)18(17)20(25)23(2)21(22)26/h4-13H,1-3H3
Stored Murcko scaffold: n1cnc2cn(-c3ccccc3)c(-c4ccccc4)c2c1

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.

26658840#31682
863210#37483
4244907#37766
851194#38351
863049#44864
862749#44883

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.702; 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 · 859762