Molecule card · MolClass #50424
17513400
17513400: 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
- 17513400Mitochondrial Fusion · compound_name
- MolClass ID
- 50424
- InChIKey
- WDPCUABBFTUIEB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOP(=O)(c1ccc(cc1)N(C)C)C(Nc2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C25H31N2O2P/c1-4-5-20-29-30(28,24-18-16-23(17-19-24)27(2)3)25(21-12-8-6-9-13-21)26-22-14-10-7-11-15-22/h6-19,25-26H,4-5,20H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)NC(Pc2ccccc2)c3ccccc3
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.
- 17505674#35075
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.501 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.122
- 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 · 17513400