Molecule card · MolClass #48659

4241244

4241244: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 4241244Mitochondrial Fusion · compound_name
MolClass ID: 48659
InChIKey: OUDJMKBDPDISNS-UHFFFAOYSA-N
Canonical SMILES: CCC14(CN3CC(CC)(CN(C1)C3(c2ccc(cc2)OC(C)C))C4(=O))
Standard InChI: InChI=1S/C21H30N2O2/c1-5-20-11-22-13-21(6-2,19(20)24)14-23(12-20)18(22)16-7-9-17(10-8-16)25-15(3)4/h7-10,15,18H,5-6,11-14H2,1-4H3
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
7977563#44194

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.476 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.949; 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 · 4241244