Molecule card · MolClass #38951

4249842

4249842: 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: 4249842Mitochondrial Fusion · compound_name
MolClass ID: 38951
InChIKey: YKEOPPJEHCPWSI-UHFFFAOYSA-N
Canonical SMILES: CCCC14(CN3CC(C)(CN(C1)C3(c2ccc(cc2)OC))C4(=O))
Standard InChI: InChI=1S/C19H26N2O2/c1-4-9-19-12-20-10-18(2,17(19)22)11-21(13-19)16(20)14-5-7-15(23-3)8-6-14/h5-8,16H,4,9-13H2,1-3H3
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
7969216#40266
7968553#40433
865846#40730
7977563#44194
4241244#48659

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.066; 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 · 4249842