Molecule card · MolClass #51895
14722003
14722003: 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
- 14722003Mitochondrial Fusion · compound_name
- MolClass ID
- 51895
- InChIKey
- BHRDJGZWRNNORC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)n4nnnc4(C(c1cccs1)N(Cc2cccnc2)Cc3ccccc3Cl)
- Standard InChI
- InChI=1S/C23H25ClN6S/c1-23(2,3)30-22(26-27-28-30)21(20-11-7-13-31-20)29(15-17-8-6-12-25-14-17)16-18-9-4-5-10-19(18)24/h4-14,21H,15-16H2,1-3H3
- Stored Murcko scaffold
- n1n[nH]c(n1)C(c2sccc2)N(Cc3cnccc3)Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.005 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.698
- 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 · 14722003