Molecule card · MolClass #40010
4261044
4261044: 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
- 4261044Mitochondrial Fusion · compound_name
- MolClass ID
- 40010
- InChIKey
- YBOCYKXDJUXDCE-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3N=C1CC(C)(C)CC(O)=C1C(Nc3(cc2(C)))c4ccccn4
- Standard InChI
- InChI=1S/C22H25N3O/c1-13-9-16-17(10-14(13)2)25-21(15-7-5-6-8-23-15)20-18(24-16)11-22(3,4)12-19(20)26/h5-10,21,25-26H,11-12H2,1-4H3
- Stored Murcko scaffold
- n1ccccc1C2Nc3ccccc3N=C4C2=CCCC4
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.
- 7972810#39720
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.528
- 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 · 4261044