Molecule card · MolClass #48848
866105
866105: 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
- 866105Mitochondrial Fusion · compound_name
- MolClass ID
- 48848
- InChIKey
- NWFLTWQSUSTBTK-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1CC(CC1(=O))c4nc2ccccc2n4(Cc3ccccc3)
- Standard InChI
- InChI=1S/C21H21N3O/c1-2-12-23-15-17(13-20(23)25)21-22-18-10-6-7-11-19(18)24(21)14-16-8-4-3-5-9-16/h2-11,17H,1,12-15H2
- Stored Murcko scaffold
- [N]1[CH]CC(c2nc3ccccc3n2Cc4ccccc4)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.
- 3123772#17559
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 866105