Molecule card · MolClass #48016
22405429
22405429: 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
- 22405429Mitochondrial Fusion · compound_name
- MolClass ID
- 48016
- InChIKey
- BBQUYTRIRNUYGJ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(C)N(Cc1ccccc1)C(N=C2SC)=S
- Standard InChI
- InChI=1S/C15H16N2OS2/c1-10-13(11(2)18)14(20-3)16-15(19)17(10)9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
- Stored Murcko scaffold
- N1=CC=CN([CH]1)Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.822
- 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 · 22405429