Molecule card · MolClass #47140
7968092
7968092: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7968092Mitochondrial Fusion · compound_name
- MolClass ID
- 47140
- InChIKey
- IONTWORZCRVBQQ-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4CC(C)(C)n2c(nnc2(c1cccs1))c4(cc3(OC))
- Standard InChI
- InChI=1S/C18H19N3O2S/c1-18(2)10-11-8-13(22-3)14(23-4)9-12(11)16-19-20-17(21(16)18)15-6-5-7-24-15/h5-9H,10H2,1-4H3
- Stored Murcko scaffold
- n1nc2-c3ccccc3CCn2c1-c4sccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.194
- 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 · 7968092