Molecule card · MolClass #45123
14727257
14727257: 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
- 14727257Mitochondrial Fusion · compound_name
- MolClass ID
- 45123
- InChIKey
- ONMABODEWFYESP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2nnc(n2(c(N)n1))SCC(=O)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C18H21N7OS/c1-13-11-15-21-22-18(25(15)17(19)20-13)27-12-16(26)24-9-7-23(8-10-24)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H2,19,20)
- Stored Murcko scaffold
- n1nc2ccncn2c1SC[CH]N3CCN(c4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.692
- 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 · 14727257