Molecule card · MolClass #52023
7968960
7968960: 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
- 7968960Mitochondrial Fusion · compound_name
- MolClass ID
- 52023
- InChIKey
- CNOBNTOWMSFQJE-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(N1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl)n5ncnc5(n4)
- Standard InChI
- InChI=1S/C23H23ClN6/c1-17-15-21(30-23(27-17)25-16-26-30)28-11-13-29(14-12-28)22(18-5-3-2-4-6-18)19-7-9-20(24)10-8-19/h2-10,15-16,22H,11-14H2,1H3
- Stored Murcko scaffold
- n1cnn2c1nccc2N3CCN(CC3)C(c4ccccc4)c5ccccc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.923 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.604
- 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 · 7968960