Molecule card · MolClass #40266

7969216

7969216: 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: 7969216Mitochondrial Fusion · compound_name
MolClass ID: 40266
InChIKey: UBEZRWGCKZUPEH-UHFFFAOYSA-N
Canonical SMILES: CC14(CN3CC(C)(CN(C1)C3(c2ccc(cc2Cl)Cl))C4(=O))
Standard InChI: InChI=1S/C16H18Cl2N2O/c1-15-6-19-8-16(2,14(15)21)9-20(7-15)13(19)11-4-3-10(17)5-12(11)18/h3-5,13H,6-9H2,1-2H3
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
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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.233 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.257; 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 · 7969216