Molecule card · MolClass #47219
7970179
7970179: 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
- 7970179Mitochondrial Fusion · compound_name
- MolClass ID
- 47219
- InChIKey
- CILYSRYABZHSMK-ZZEZOPTASA-N
- Canonical SMILES
- COc1ccc(C)c3c1N(C)C(=NC(=O)c2ccc(C#N)cc2)S3
- Standard InChI
- InChI=1S/C18H15N3O2S/c1-11-4-9-14(23-3)15-16(11)24-18(21(15)2)20-17(22)13-7-5-12(10-19)6-8-13/h4-9H,1-3H3/b20-18-
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2Sc3ccccc3N2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.064
- 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 · 7970179