Molecule card · MolClass #46007
24818526
24818526: 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
- 24818526Mitochondrial Fusion · compound_name
- MolClass ID
- 46007
- InChIKey
- VJLKLUFJTOIHPD-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(CCNc1c(C#N)c(ns1)Cl)cc2
- Standard InChI
- InChI=1S/C13H12ClN3OS/c1-18-10-4-2-9(3-5-10)6-7-16-13-11(8-15)12(14)17-19-13/h2-5,16H,6-7H2,1H3
- Stored Murcko scaffold
- n1sc(cc1)NCCc2ccccc2
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.
- 24824588#42118
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 86.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.773 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.639
- 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 · 24818526