Molecule card · MolClass #36339

7968087

7968087: 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: 7968087Mitochondrial Fusion · compound_name
MolClass ID: 36339
InChIKey: IKGOHJGTCUNJPW-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1(OC))C2CC(=O)N3CN(C)CSC3(=C2(C#N))
Standard InChI: InChI=1S/C18H21N3O4S/c1-20-9-21-17(22)6-11(13(8-19)18(21)26-10-20)12-5-15(24-3)16(25-4)7-14(12)23-2/h5,7,11H,6,9-10H2,1-4H3
Stored Murcko scaffold: S1C2=CC(c3ccccc3)C[CH]N2CNC1

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.

3122034#17583
7965792#26266

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.492; 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 · 7968087