Molecule card · MolClass #44415

4256908

4256908: 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: 4256908Mitochondrial Fusion · compound_name
MolClass ID: 44415
InChIKey: VFKAIZFZZCSFBV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C(=O)Nn2c(C)ccc2(C)
Standard InChI: InChI=1S/C15H18N2O3/c1-10-5-6-11(2)17(10)16-15(18)12-7-8-13(19-3)14(9-12)20-4/h5-9H,1-4H3,(H,16,18)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nn2cccc2

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.

14722942#31518
14722193#38440
14722951#39574
4262103#39580
14734793#39615
24793503#42308
24794617#42372

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.809; 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 · 4256908