Molecule card · MolClass #50894
17416090
17416090: 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
- 17416090Mitochondrial Fusion · compound_name
- MolClass ID
- 50894
- InChIKey
- ASJASRUWLZUSCV-NSIKDUERSA-N
- Canonical SMILES
- Cc2cc(C=C1C(=O)NC(=S)S1)c(C)n2c3c(C#N)c(C)c(C)s3
- Standard InChI
- InChI=1S/C17H15N3OS3/c1-8-5-12(6-14-15(21)19-17(22)24-14)10(3)20(8)16-13(7-18)9(2)11(4)23-16/h5-6H,1-4H3,(H,19,21,22)/b14-6-
- Stored Murcko scaffold
- s1cccc1-n2ccc(C=C3S[CH]N[CH]3)c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.881
- 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 · 17416090