Molecule card · MolClass #39817
17410905
17410905: 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
- 17410905Mitochondrial Fusion · compound_name
- MolClass ID
- 39817
- InChIKey
- UGBNDQSCIUXMKT-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)C3(C(=O)Nc2ccccc23)(c4ccc(N)cc4)
- Standard InChI
- InChI=1S/C20H17N3O/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)23-19(20)24/h1-12H,21-22H2,(H,23,24)
- Stored Murcko scaffold
- c1ccc(cc1)C2([CH]Nc3ccccc32)c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 17410905