Molecule card · MolClass #37976
17514014
17514014: 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
- 17514014Mitochondrial Fusion · compound_name
- MolClass ID
- 37976
- InChIKey
- OHZVZCBIKHMPBE-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CNC(N(C1)C(C)c2ccccc2)=S
- Standard InChI
- InChI=1S/C13H19N3S/c1-3-15-9-14-13(17)16(10-15)11(2)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,14,17)
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]NCNC2
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.
- 17505934#37496
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 50.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.384
- 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 · 17514014