Molecule card · MolClass #50282
17516616
17516616: 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
- 17516616Mitochondrial Fusion · compound_name
- MolClass ID
- 50282
- InChIKey
- IIQIUUMIPHKIBY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC1=NN=C(CS1)c2cc3ccccc3(o2)
- Standard InChI
- InChI=1S/C15H17N3OS/c1-15(2,3)16-14-18-17-11(9-20-14)13-8-10-6-4-5-7-12(10)19-13/h4-8H,9H2,1-3H3,(H,16,18)
- Stored Murcko scaffold
- N=1N=C(c2oc3ccccc3c2)CSC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.24
- 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 · 17516616