Molecule card · MolClass #50181
22403791
22403791: 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
- 22403791Mitochondrial Fusion · compound_name
- MolClass ID
- 50181
- InChIKey
- HLESNLDLVYVEGQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CCCNC(Nc2ccccc2Cl)=S
- Standard InChI
- InChI=1S/C16H17ClN2S/c17-14-10-4-5-11-15(14)19-16(20)18-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11H,6,9,12H2,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCCCc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.839 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.539
- 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 · 22403791