Molecule card · MolClass #51279
17388131
17388131: 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
- 17388131Mitochondrial Fusion · compound_name
- MolClass ID
- 51279
- InChIKey
- NBRQJPAXNRVEIV-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cc(N)nc(n1)SCC(=O)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C14H15N5OS/c15-11-7-12(16)18-14(17-11)21-8-13(20)19-6-5-9-3-1-2-4-10(9)19/h1-4,7H,5-6,8H2,(H4,15,16,17,18)
- Stored Murcko scaffold
- n1cccnc1SC[CH]N2c3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.843
- 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 · 17388131