Molecule card · MolClass #43511
3716028
3716028: 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
- 3716028Mitochondrial Fusion · compound_name
- MolClass ID
- 43511
- InChIKey
- OBJFBUJOKKQJAT-UHFFFAOYSA-N
- Canonical SMILES
- NC2=C(C(=O)CN2(CCCN1CCOCC1))c3nc(cs3)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C20H23ClN4O2S/c21-15-4-2-14(3-5-15)16-13-28-20(23-16)18-17(26)12-25(19(18)22)7-1-6-24-8-10-27-11-9-24/h2-5,13H,1,6-12,22H2
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C3=CN(C[CH]3)CCCN4CCOCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.942 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.769
- 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 · 3716028