Molecule card · MolClass #45403
17410072
17410072: 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
- 17410072Mitochondrial Fusion · compound_name
- MolClass ID
- 45403
- InChIKey
- VAHTYYHFLFCXBS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCc1cccs1)C2CC(=NO2)c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C16H14Cl2N2O2S/c17-11-4-1-5-12(18)15(11)13-9-14(22-20-13)16(21)19-7-6-10-3-2-8-23-10/h1-5,8,14H,6-7,9H2,(H,19,21)
- Stored Murcko scaffold
- N=1OC([CH]NCCc2sccc2)CC1c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.806
- 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 · 17410072