Molecule card · MolClass #47102
16952630
16952630: 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
- 16952630Mitochondrial Fusion · compound_name
- MolClass ID
- 47102
- InChIKey
- HVCJTLXPAZMEPV-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc1ccccn1c2P(N3CCCCC3)(N4CCCCC4)=S
- Standard InChI
- InChI=1S/C18H27N4PS/c1-16-18(22-15-9-4-10-17(22)19-16)23(24,20-11-5-2-6-12-20)21-13-7-3-8-14-21/h4,9-10,15H,2-3,5-8,11-14H2,1H3
- Stored Murcko scaffold
- n1cc(n2ccccc12)P(N3CCCCC3)N4CCCCC4
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.
- 3716004#47095
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.23
- 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 · 16952630