Molecule card · MolClass #40433

7968553

7968553: 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: 7968553Mitochondrial Fusion · compound_name
MolClass ID: 40433
InChIKey: UZHDQHDKASDUFZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C4N2CC3(C)(CN4(CC(C)(C2)C3(=O)))
Standard InChI: InChI=1S/C18H24N2O3/c1-17-8-19-10-18(2,16(17)21)11-20(9-17)15(19)12-5-6-13(22-3)14(7-12)23-4/h5-7,15H,8-11H2,1-4H3
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
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.575; 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 · 7968553