Molecule card · MolClass #42687
14745096
14745096: 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
- 14745096Mitochondrial Fusion · compound_name
- MolClass ID
- 42687
- InChIKey
- TUTWZUUKVRUGBB-UHFFFAOYSA-N
- Canonical SMILES
- O=P(c1ccccc1)(c3nc2ccccc2s3)N4CCOCC4
- Standard InChI
- InChI=1S/C17H17N2O2PS/c20-22(14-6-2-1-3-7-14,19-10-12-21-13-11-19)17-18-15-8-4-5-9-16(15)23-17/h1-9H,10-13H2
- Stored Murcko scaffold
- n1c(sc2ccccc12)P(c3ccccc3)N4CCOCC4
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
- 4
- 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
- 80.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.353
- 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 · 14745096