Molecule card · MolClass #51164
17402968
17402968: 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
- 17402968Mitochondrial Fusion · compound_name
- MolClass ID
- 51164
- InChIKey
- NEJPRBOXPIVLNN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c4cnc5nc(nn5(c4(CC2c3ccccc3(CCN12))))SCc6ccccc6
- Standard InChI
- InChI=1S/C23H19N5OS/c29-21-18-13-24-22-25-23(30-14-15-6-2-1-3-7-15)26-28(22)20(18)12-19-17-9-5-4-8-16(17)10-11-27(19)21/h1-9,13,19H,10-12,14H2
- Stored Murcko scaffold
- n1cc2[CH]N3CCc4ccccc4C3Cc2n5nc(nc15)SCc6ccccc6
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.334
- 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 · 17402968