Molecule card · MolClass #42787
24829257
24829257: 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
- 24829257Mitochondrial Fusion · compound_name
- MolClass ID
- 42787
- InChIKey
- KNRFKQSYEFTCFM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccccc1)NC(=O)CSc3nnc2ccccn23
- Standard InChI
- InChI=1S/C16H14N4O2S/c21-14(10-12-6-2-1-3-7-12)17-15(22)11-23-16-19-18-13-8-4-5-9-20(13)16/h1-9H,10-11H2,(H,17,21,22)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]N[CH]Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.413
- 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 · 24829257