Molecule card · MolClass #42723
3711757
3711757: 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
- 3711757Mitochondrial Fusion · compound_name
- MolClass ID
- 42723
- InChIKey
- MRDDAXIADLDKAK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2csc3ncnc(c23)n4nc(C)cc4(N)
- Standard InChI
- InChI=1S/C17H15N5S/c1-10-3-5-12(6-4-10)13-8-23-17-15(13)16(19-9-20-17)22-14(18)7-11(2)21-22/h3-9H,18H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)-n4nccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.613
- 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 · 3711757