Molecule card · MolClass #41062
7965433
7965433: 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
- 7965433Mitochondrial Fusion · compound_name
- MolClass ID
- 41062
- InChIKey
- GPBSBDSLSDUSOK-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)c2nc(C)nc3c2SC(N3(C))=S
- Standard InChI
- InChI=1S/C13H19N5S2/c1-4-17-5-7-18(8-6-17)12-10-11(14-9(2)15-12)16(3)13(19)20-10/h4-8H2,1-3H3
- Stored Murcko scaffold
- n1cnc(c2scnc12)N3CCNCC3
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.
- 14731738#39917
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.292
- 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 · 7965433