Molecule card · MolClass #43429

14743251

14743251: 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: 14743251Mitochondrial Fusion · compound_name
MolClass ID: 43429
InChIKey: BXOYHSDEKOVJHH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2C(=O)CC(C2(=O))n4cnc3ccccc34
Standard InChI: InChI=1S/C18H15N3O3/c1-24-13-8-6-12(7-9-13)21-17(22)10-16(18(21)23)20-11-19-14-4-2-3-5-15(14)20/h2-9,11,16H,10H2,1H3
Stored Murcko scaffold: n1cn(c2ccccc12)C3[CH]N([CH]C3)c4ccccc4

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.

1984669#16986
4259861#48092

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: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.009; 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 · 14743251