Molecule card · MolClass #36924

4247090

4247090: 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: 4247090Mitochondrial Fusion · compound_name
MolClass ID: 36924
InChIKey: QQEOCRCNIGAXOT-PEZBUJJGSA-N
Canonical SMILES: COc1cccc(c1)C3C(C(C)=Nc2ncnn23)=C(O)OC(C)C
Standard InChI: InChI=1S/C17H20N4O3/c1-10(2)24-16(22)14-11(3)20-17-18-9-19-21(17)15(14)12-6-5-7-13(8-12)23-4/h5-10,15,22H,1-4H3/b16-14-
Stored Murcko scaffold: n1cnn2c1N=C[CH]C2c3ccccc3

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.

3711201#28867
7966724#37151
4246658#37186
4248210#37528
865350#37657
4247340#37743
7966068#38355
864848#38448
4256251#38499
7966132#38992
3712107#39786
865724#40020
865743#40968
4240940#43091

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.64; 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 · 4247090