Molecule card · MolClass #41331
17505967
17505967: 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
- 17505967Mitochondrial Fusion · compound_name
- MolClass ID
- 41331
- InChIKey
- BATBVNYBZDTPLJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CN(CNC2=S)Cc3cccnc3
- Standard InChI
- InChI=1S/C17H20N4S/c1-13-5-6-14(2)16(8-13)21-12-20(11-19-17(21)22)10-15-4-3-7-18-9-15/h3-9H,10-12H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1cccc(c1)CN2CN[CH]N(c3ccccc3)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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.412
- 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 · 17505967