Molecule card · MolClass #51201
17401156
17401156: 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
- 17401156Mitochondrial Fusion · compound_name
- MolClass ID
- 51201
- InChIKey
- RCSDCJHCULNVRL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C(N=Nc1ccccc1)(C(C)=O)Sc4nnc(c2ccccc2)n4(c3ccccc3)
- Standard InChI
- InChI=1S/C25H21N5O2S/c1-18(31)25(19(2)32,29-26-21-14-8-4-9-15-21)33-24-28-27-23(20-12-6-3-7-13-20)30(24)22-16-10-5-11-17-22/h3-17H,1-2H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(c1SCN=Nc3ccccc3)-c4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.395
- 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 · 17401156