Molecule card · MolClass #44194

7977563

7977563: 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: 7977563Mitochondrial Fusion · compound_name
MolClass ID: 44194
InChIKey: BKCNBHKSEHFEMW-UHFFFAOYSA-N
Canonical SMILES: CC(C)C14(CN3CC(CN(C1)C3(c2ccccc2(O)))(C(C)C)C4(=O))
Standard InChI: InChI=1S/C20H28N2O2/c1-13(2)19-9-21-11-20(14(3)4,18(19)24)12-22(10-19)17(21)15-7-5-6-8-16(15)23/h5-8,13-14,17,23H,9-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2N3CC4[CH]C(C3)CN2C4

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.

4240975#26857
864694#30180
4249842#38951
7969216#40266
7968553#40433
865846#40730
4241244#48659

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.761; 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 · 7977563