Molecule card · MolClass #46472

4246492

4246492: 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: 4246492Mitochondrial Fusion · compound_name
MolClass ID: 46472
InChIKey: SBIHAWQSZLULRQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C3C(C(N)=O)=C(C)Nc2nc(nn23)c4cccc(c4)Cl
Standard InChI: InChI=1S/C21H20ClN5O3/c1-11-17(19(23)28)18(12-7-8-15(29-2)16(10-12)30-3)27-21(24-11)25-20(26-27)13-5-4-6-14(22)9-13/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)
Stored Murcko scaffold: n1c(nn2c1NC=CC2c3ccccc3)-c4ccccc4

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.

7964841#41854
4243769#43122
4250338#43559
4247845#46667
7969076#46743
7965885#46746
4242223#47734

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.897; 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 · 4246492