Molecule card · MolClass #51098
17409188
17409188: 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
- 17409188Mitochondrial Fusion · compound_name
- MolClass ID
- 51098
- InChIKey
- IRYQXACHEAUEQF-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNC(NC1CC3CCCC(C1)N3(Cc2ccco2))=S
- Standard InChI
- InChI=1S/C18H29N3O2S/c1-22-9-4-8-19-18(24)20-14-11-15-5-2-6-16(12-14)21(15)13-17-7-3-10-23-17/h3,7,10,14-16H,2,4-6,8-9,11-13H2,1H3,(H2,19,20,24)
- Stored Murcko scaffold
- o1cccc1CN2C3CCCC2CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 17409188