Molecule card · MolClass #30886
17432523
17432523: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17432523Antifungal Pump Inhibitors · compound_name17432523Mitochondrial Fusion · compound_name
- MolClass ID
- 30886
- InChIKey
- GRQFKZOXHUGPKM-QINSGFPZSA-N
- Canonical SMILES
- O=C4CSC(NN=C3C1CC2CC(C1)CC3(C2))=N4
- Standard InChI
- InChI=1S/C13H17N3OS/c17-11-6-18-13(14-11)16-15-12-9-2-7-1-8(4-9)5-10(12)3-7/h7-10H,1-6H2,(H,14,16,17)/b15-12-
- Stored Murcko scaffold
- N=1[CH]CSC1NN=C2C3CC4CC2CC(C3)C4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.8
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17432523
Mitochondrial Fusion
Dataset #19 · 17432523