Molecule card · MolClass #30701
856625
856625: 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
- 856625Antifungal Pump Inhibitors · compound_name856625Mitochondrial Fusion · compound_name
- MolClass ID
- 30701
- InChIKey
- XXFQJGPMNGGNPG-UHFFFAOYSA-N
- Canonical SMILES
- CSc4nc2c(c1CCCCc1s2)c3nnnn34
- Standard InChI
- InChI=1S/C11H11N5S2/c1-17-11-12-10-8(9-13-14-15-16(9)11)6-4-2-3-5-7(6)18-10/h2-5H2,1H3
- Stored Murcko scaffold
- n1nc2c3c(ncn2n1)sc4c3CCCC4
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.
- 3714531#37196
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.811
- 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 · 856625
Mitochondrial Fusion
Dataset #19 · 856625