Molecule card · MolClass #44864

863049

863049: 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: 863049Mitochondrial Fusion · compound_name
MolClass ID: 44864
InChIKey: VRCGBBDOIJGWCX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3c4C(=O)N(C)C(=O)N(C)c4(cn3(c2cc(ccc2(OC))OC))
Standard InChI: InChI=1S/C23H23N3O5/c1-24-18-13-26(17-12-16(30-4)10-11-19(17)31-5)21(14-6-8-15(29-3)9-7-14)20(18)22(27)25(2)23(24)28/h6-13H,1-5H3
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
862749#44883
859762#44990

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.532; 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 · 863049