Molecule card · MolClass #51668
14732415
14732415: 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
- 14732415Mitochondrial Fusion · compound_name
- MolClass ID
- 51668
- InChIKey
- GTLZQVGIRQXKBP-PDDUZAPNSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccccc3(C=CC=Nn1c(nnc1S)c2ccccc2)
- Standard InChI
- InChI=1S/C17H13N5O2S/c23-22(24)15-11-5-4-7-13(15)10-6-12-18-21-16(19-20-17(21)25)14-8-2-1-3-9-14/h1-12H,(H,20,25)/b10-6+,18-12+
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n(N=CC=Cc3ccccc3)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.482
- 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 · 14732415