Molecule card · MolClass #51089
17410037
17410037: 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
- 17410037Mitochondrial Fusion · compound_name
- MolClass ID
- 51089
- InChIKey
- VPTCZAKDARKHLQ-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(nc(n1)c2ccccn2)Sc3ccccc3
- Standard InChI
- InChI=1S/C16H10F3N3S/c17-16(18,19)13-10-14(23-11-6-2-1-3-7-11)22-15(21-13)12-8-4-5-9-20-12/h1-10H
- Stored Murcko scaffold
- n1ccc(nc1-c2ncccc2)Sc3ccccc3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.893
- 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 · 17410037