Molecule card · MolClass #40938
16953592
16953592: 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
- 16953592Mitochondrial Fusion · compound_name
- MolClass ID
- 40938
- InChIKey
- RZWZXPJHQZLWQZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(N=NC1=C(O)c3cccc2cccc1c23)=S
- Standard InChI
- InChI=1S/C17H17N3OS/c1-2-3-10-18-17(22)20-19-15-12-8-4-6-11-7-5-9-13(14(11)12)16(15)21/h4-9,21H,2-3,10H2,1H3,(H,18,22)
- Stored Murcko scaffold
- c1cc2cccc3C=Cc(c1)c23
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.
- 39653-72-0#2651
- 13132-28-0#8131
- 10353-98-7#8147
- 10353-99-8#8256
- 17385895#26156
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.327
- 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 · 16953592