Molecule card · MolClass #39680
14734243
14734243: 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
- 14734243Mitochondrial Fusion · compound_name
- MolClass ID
- 39680
- InChIKey
- SPRAFOJFAGXPBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc5nc1ccccc1n5(CCc2nc3c4ccccc4(nc(n3(n2))SCC#N))
- Standard InChI
- InChI=1S/C21H17N7S/c1-14-23-17-8-4-5-9-18(17)27(14)12-10-19-25-20-15-6-2-3-7-16(15)24-21(28(20)26-19)29-13-11-22/h2-9H,10,12-13H2,1H3
- Stored Murcko scaffold
- n1cn2nc(nc2c3ccccc13)CCn4cnc5ccccc54
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.
- 1987420#14895
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.123
- 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 · 14734243