Molecule card · MolClass #39720
7972810
7972810: 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
- 7972810Mitochondrial Fusion · compound_name
- MolClass ID
- 39720
- InChIKey
- BHSLJCDDAYDDPR-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C3C(C1)=Nc4ccccc4(NC3(c2ccccn2)))
- Standard InChI
- InChI=1S/C20H21N3O/c1-20(2)11-16-18(17(24)12-20)19(15-9-5-6-10-21-15)23-14-8-4-3-7-13(14)22-16/h3-10,19,23-24H,11-12H2,1-2H3
- 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.
- 4261044#40010
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
- 319.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.654
- 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 · 7972810