Molecule card · MolClass #40734
17509645
17509645: 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
- 17509645Mitochondrial Fusion · compound_name
- MolClass ID
- 40734
- InChIKey
- ZEHUBJMYAVNBJF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CNc3nc(nc2ccccc23)SCC4=CC(=O)N5C=C(C=CC5(=N4))Cl
- Standard InChI
- InChI=1S/C25H20ClN5O2S/c1-33-19-9-6-16(7-10-19)13-27-24-20-4-2-3-5-21(20)29-25(30-24)34-15-18-12-23(32)31-14-17(26)8-11-22(31)28-18/h2-12,14H,13,15H2,1H3,(H,27,29,30)
- Stored Murcko scaffold
- n1c(nc(NCc2ccccc2)c3ccccc13)SCC=4N=C5C=CC=CN5[CH]C4
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.
- 17509405#39365
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.823
- 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 · 17509645