Molecule card · MolClass #46480
852749
852749: 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
- 852749Mitochondrial Fusion · compound_name
- MolClass ID
- 46480
- InChIKey
- YCRRQQUNXHMDLQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1CCCN(C1)c2ccc(cc2)NC(=O)c3c4ncnc(O)c4(ns3)
- Standard InChI
- InChI=1S/C20H21N5O4S/c1-2-29-20(28)12-4-3-9-25(10-12)14-7-5-13(6-8-14)23-19(27)17-15-16(24-30-17)18(26)22-11-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,27)(H,21,22,26)
- Stored Murcko scaffold
- n1cnc2c(nsc2[CH]Nc3ccc(cc3)N4CCCCC4)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.371
- 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 · 852749