Molecule card · MolClass #44632

7968619

7968619: 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: 7968619Mitochondrial Fusion · compound_name
MolClass ID: 44632
InChIKey: WEFFQOUUWYBOQZ-UHFFFAOYSA-N
Canonical SMILES: COc4c(C)cccc4(C(=O)Nc1cc(ccc1(C))c3nn2c(C)nnc2s3)
Standard InChI: InChI=1S/C20H19N5O2S/c1-11-8-9-14(19-24-25-13(3)22-23-20(25)28-19)10-16(11)21-18(26)15-7-5-6-12(2)17(15)27-4/h5-10H,1-4H3,(H,21,26)
Stored Murcko scaffold: n1nc2sc(nn2c1)-c3cccc(c3)N[CH]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.

7967039#33924
7967336#48229
7966741#48454

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.689; 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 · 7968619