Molecule card · MolClass #46949
24815835
24815835: 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
- 24815835Mitochondrial Fusion · compound_name
- MolClass ID
- 46949
- InChIKey
- CPJVWRDFFLMSBB-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(N)=C(C(=O)N(C)C1(=O))S(=O)(=O)N2CCN(CC2)c3ccccc3
- Standard InChI
- InChI=1S/C16H21N5O4S/c1-18-14(17)13(15(22)19(2)16(18)23)26(24,25)21-10-8-20(9-11-21)12-6-4-3-5-7-12/h3-7H,8-11,17H2,1-2H3
- Stored Murcko scaffold
- n1cncc(SN2CCN(c3ccccc3)CC2)c1
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.
- 14739106#46888
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 115.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.916
- 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 · 24815835