Molecule card · MolClass #51438
14742816
14742816: 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
- 14742816Mitochondrial Fusion · compound_name
- MolClass ID
- 51438
- InChIKey
- CHWFCWQTPSBDTQ-UHFFFAOYSA-N
- Canonical SMILES
- OCCNc3nc(nc2c3(c1CCCc1s2))SCc4ccccc4
- Standard InChI
- InChI=1S/C18H19N3OS2/c22-10-9-19-16-15-13-7-4-8-14(13)24-17(15)21-18(20-16)23-11-12-5-2-1-3-6-12/h1-3,5-6,22H,4,7-11H2,(H,19,20,21)
- Stored Murcko scaffold
- n1cc2c(nc1SCc3ccccc3)sc4c2CCC4
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.
- 14743586#51444
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.374
- 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 · 14742816