Molecule card · MolClass #46667

4247845

4247845: 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: 4247845Mitochondrial Fusion · compound_name
MolClass ID: 46667
InChIKey: QYAAQLVXJAOJTF-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C3C(C(N)=O)=C(C)Nc2nc(nn23)c4cccc(c4)Cl
Standard InChI: InChI=1S/C20H18ClN5O2/c1-11-16(18(22)27)17(12-5-4-8-15(10-12)28-2)26-20(23-11)24-19(25-26)13-6-3-7-14(21)9-13/h3-10,17H,1-2H3,(H2,22,27)(H,23,24,25)
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
4246492#46472
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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.843 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.25; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4247845